RMG Output

Species (362)

Index

Thermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)

Structure

Label

SMILES

MW
(g/mol)

H298	S298	Cp300	Cp500	Cp1000	Cp1500
102.54	45.20	8.09	8.63	10.51	11.83
Thermo library: primaryThermoLibrary

CH2(2)

[CH2]

14.03

H298	S298	Cp300	Cp500	Cp1000	Cp1500
93.56	46.64	8.34	8.91	10.50	11.68
Thermo library: primaryThermoLibrary

CH2(7)

[CH2]

14.03

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.59	61.91	11.02	15.33	22.22	27.95
Thermo group additivity estimation: group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + radical(CCJ) + radical(CCJ)

C2H4(9)

[CH2][CH2]

28.05

10.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-25.33	64.50	17.86	26.95	41.74	49.38
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)

CCC(10)

CCC

44.10

11.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-30.26	73.92	23.33	35.18	54.14	63.60
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)

CCCC(11)

CCCC

58.12

15.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
18.74	78.71	22.56	33.29	50.44	58.93
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ)

C4H9(15)

[CH2]CCC

57.11

16.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
67.73	80.75	21.79	31.39	46.75	54.27
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ)

C4H8(16)

[CH2]CC[CH2]

56.11

17.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
6.48	63.35	17.44	29.60	47.60	56.35
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + ring(Cyclobutane)

C1CCC1(17)

C1CCC1

56.11

20.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
70.01	73.80	15.75	22.08	33.87	39.68
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(CCJC) + radical(RCCJ)

C3H6(20)

[CH2][CH]C

42.08

21.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
72.66	71.33	16.32	23.16	34.33	40.06
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ)

C3H6(21)

[CH2]C[CH2]

42.08

22.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-35.19	83.34	28.80	43.41	66.55	77.81
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)

CCCCC(22)

CCCCC

72.15

23.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
13.81	88.13	28.03	41.51	62.87	73.14
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ)

C5H11(23)

[CH2]CCCC

71.14

24.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-40.12	92.76	34.28	51.64	78.99	92.01
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)

CCCCCC(24)

CCCCCC

86.18

26.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
130.71	56.62	9.87	12.25	15.43	17.35
Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C2H2(26)

[CH]=[CH]

26.04

27.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-0.11	73.61	20.56	30.92	46.82	54.72
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C4H8(27)

C=CCC

56.11

29.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-5.04	83.03	26.02	39.16	59.22	68.94
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C5H10(29)

C=CCCC

70.13

31.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
134.46	51.51	10.00	10.76	11.99	13.74
Thermo group additivity estimation: group(Ct-CtH) + other(R) + group(Ct-CtH) + other(R) + radical(Acetyl)

C2H(31)

[C]#C

25.03

33.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
58.99	75.00	20.37	29.58	43.36	50.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C4H7(33)

[CH]=CCC

55.10

34.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
107.98	78.41	19.60	27.68	39.66	45.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P)

C4H6(34)

[CH]=CC[CH2]

54.09

35.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.06	84.42	25.84	37.81	55.77	64.40
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C5H9(35)

[CH]=CCCC

69.12

36.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
85.18	69.37	18.97	27.04	36.76	41.86
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C4H5(36)

[CH]=CC=C

53.08

37.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
144.27	69.38	18.79	25.70	33.29	37.33
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C4H4(37)

[CH]=CC=[CH]

52.07

40.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
40.75	62.05	14.87	21.84	31.82	36.92
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C3H5(40)

[CH2]C=C

41.07

41.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
93.24	65.99	15.44	22.64	34.38	40.37
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)

C3H4(41)

[CH]=C[CH2]

40.06

42.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
120.64	67.01	14.91	19.40	27.12	31.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C3H4(42)

[CH]=[C]C

40.06

43.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-3.22	71.02	20.66	30.34	46.46	54.32
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)

C4H8(43)

CC=CC

56.11

44.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-7.98	82.19	25.77	38.62	58.90	68.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)

C5H10(44)

CC=CCC

70.13

45.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
41.02	85.61	25.00	36.72	55.21	64.01
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)

C5H9(45)

[CH2]CC=CC

69.12

46.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-12.91	91.61	31.25	46.85	71.33	82.88
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)

C6H12(46)

CC=CCCC

84.16

47.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
18.21	76.57	24.37	36.08	52.24	60.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C5H8(47)

C=CC=CC

68.12

48.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.31	77.96	24.18	34.74	48.78	55.82
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C5H7(48)

[CH]=CC=CC

67.11

49.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
10.34	83.78	29.58	43.78	64.30	74.31
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R)

C6H10(49)

CC=CC=CC

82.14

51.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
51.28	71.99	16.09	26.63	43.38	51.32
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + ring(Cyclobutane) + radical(cyclobutane)

C4H7(51)

[CH]1CCC1

55.10

53.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
56.79	75.42	20.20	29.02	43.04	49.93
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C4H7(53)

C=[C]CC

55.10

54.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
68.97	67.51	19.50	28.74	41.29	47.44
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Allyl_P)

C4H6(54)

[CH2][CH]C=C

54.09

55.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
105.78	78.83	19.43	27.12	39.35	45.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S)

C4H6(55)

[CH2]C[C]=C

54.09

56.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
114.08	87.26	20.14	28.04	42.18	49.71
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ) + radical(RCCJ)

C4H7(56)

[CH2][CH]C[CH2]

55.10

57.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
65.08	83.84	20.96	29.89	45.99	54.28
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ)

C4H8(57)

[CH2]C[CH]C

56.11

58.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
61.36	89.16	27.17	39.75	59.10	69.61
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJ)

C5H10(58)

[CH2]CC([CH2])C

70.13

59.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
60.15	93.03	26.18	37.79	57.99	68.34
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) + radical(RCCJ)

C5H10(59)

[CH2]C[CH]CC

70.13

60.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
57.23	98.58	32.64	47.97	71.54	83.81
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJ)

C6H12(60)

[CH2]CC([CH2])CC

84.16

61.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
55.22	102.45	31.58	46.05	70.37	82.52
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJCC)

C6H12(61)

[CH2]C[CH]CCC

84.16

62.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-9.97	92.45	31.49	47.38	71.63	83.14
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H12(62)

C=CCCCC

84.16

63.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
39.03	95.86	30.73	45.48	67.95	78.47
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)

C6H11(63)

[CH2]CCCC=C

83.15

64.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
104.22	105.87	30.67	44.16	66.70	77.79
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJCC) + radical(RCCJ)

C6H11(64)

[CH2]C[CH]CC[CH2]

83.15

65.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
106.23	102.00	31.90	46.05	67.89	79.14
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl) + radical(RCCJ)

C6H11(65)

[CH2]CC([CH2])C[CH2]

83.15

66.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
43.38	87.05	27.33	44.25	68.73	80.40
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ)

C6H11(66)

[CH2]CC1CCC1

83.15

67.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
52.30	108.00	38.16	56.17	84.01	98.02
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJ)

C7H14(67)

[CH2]CC([CH2])CCC

98.19

68.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
50.29	111.87	36.94	54.29	82.80	96.68
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) + radical(RCCJ)

C7H14(68)

[CH2]C[CH]CCCC

98.19

69.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-14.90	101.87	36.97	55.61	84.07	97.34
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H14(69)

C=CCCCCC

98.19

70.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
86.03	96.90	29.86	43.76	64.15	74.96
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Isobutyl)

C6H10(70)

[CH2]CC([CH2])C=C

82.14

71.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
85.37	100.76	28.87	41.74	63.11	73.64
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJ)

C6H10(71)

[CH2]C[CH]CC=C

82.14

72.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
20.18	89.38	28.72	43.13	64.30	74.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H10(72)

C=CCCC=C

82.14

73.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
79.28	92.15	28.53	41.78	60.85	69.74
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C6H9(73)

[CH]=CCCC=C

81.14

74.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
144.47	102.15	28.65	40.48	59.50	69.09
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJCC) + radical(RCCJ)

C6H9(74)

[CH]=CC[CH]C[CH2]

81.14

75.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
145.13	98.29	29.67	42.42	60.70	70.43
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Isobutyl) + radical(RCCJ)

C6H9(75)

[CH]=CC([CH2])C[CH2]

81.14

76.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.16	105.48	35.10	51.43	76.31	88.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Isobutyl)

C7H12(76)

[CH2]CC([CH2])C=CC

96.17

77.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.50	109.35	33.93	49.49	75.15	87.56
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJ)

C7H12(77)

[CH2]C[CH]CC=CC

96.17

78.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
12.31	99.35	33.94	50.82	76.41	88.21
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H12(78)

C=CCCC=CC

96.17

79.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.52	115.74	40.86	60.13	89.11	103.35
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Isobutyl)

C8H14(79)

[CH2]CC([CH2])CCC=C

110.20

80.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.51	119.60	39.67	58.28	87.86	101.95
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJ)

C8H14(80)

[CH2]C[CH]CCCC=C

110.20

81.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
140.71	128.23	39.97	56.80	86.53	101.32
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ) + radical(RCCJCC) + radical(RCCJCC)

C8H14(81)

[CH2]C[CH]CC[CH]C[CH2]

110.20

82.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.72	125.74	40.92	58.91	87.57	102.76
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ) + radical(Isobutyl) + radical(RCCJCC)

C8H14(82)

[CH2]C[CH]CC([CH2])C[CH2]

110.20

83.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
144.73	120.49	41.93	60.79	88.87	104.04
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl) + radical(Isobutyl) + radical(RCCJ)

C8H14(83)

[CH2]CC([CH2])C([CH2])C[CH2]

110.20

84.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
80.27	105.25	37.21	58.90	89.88	104.45
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ) + radical(RCCJ)

C8H14(84)

[CH2]CC1CC(C[CH2])C1

110.20

85.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
80.27	105.25	37.21	58.90	89.88	104.45
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ) + radical(RCCJ)

C8H14(85)

[CH2]CC1CCC1C[CH2]

110.20

86.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
10.32	108.22	39.67	59.58	89.15	102.68
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C8H14(86)

C=CCCCCC=C

110.20

87.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
48.00	64.58	17.38	26.90	40.11	46.76
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds- CdsHH) + other(R) + ring(Methylene_cyclopropane)

C4H6(87)

C=C1CC1

54.09

88.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
49.97	72.25	17.66	26.89	42.31	50.05
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(Tertalkyl)

C4H7(88)

C[C]1CC1

55.10

89.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.47	71.52	17.17	27.37	42.82	50.50
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(cyclopropane)

C4H7(89)

CC1[CH]C1

55.10

90.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
98.96	75.96	17.08	25.05	38.51	46.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(Tertalkyl) + radical(Isobutyl)

C4H6(90)

[CH2][C]1CC1

54.09

91.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
108.46	75.23	16.59	25.53	39.04	46.68
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(Isobutyl) + radical(cyclopropane)

C4H6(91)

[CH2]C1[CH]C1

54.09

92.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
114.49	81.57	21.40	29.57	43.05	52.32
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(Isobutyl)

C4H7(92)

[CH2]C([CH2])[CH2]

55.10

93.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
5.57	67.01	18.53	30.34	47.03	55.53
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane)

CC1CC1(93)

CC1CC1

56.11

94.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
0.64	76.43	23.99	38.59	59.40	69.75
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane)

C5H10(94)

CCC1CC1

70.13

95.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-4.29	85.85	29.45	46.82	71.77	83.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane)

C6H12(95)

CCCC1CC1

84.16

96.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
44.71	89.26	28.68	44.93	68.07	79.31
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJ)

C6H11(96)

[CH2]CCC1CC1

83.15

97.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-9.22	95.27	34.91	55.06	84.15	98.19
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane)

C7H14(97)

CCCCC1CC1

98.19

98.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
25.86	84.16	26.68	42.56	64.47	75.09
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane)

C6H10(98)

C=CCC1CC1

82.14

99.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
84.96	85.55	26.49	41.22	61.01	70.56
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(Cds_P)

C6H9(99)

[CH]=CCC1CC1

81.14

100.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.99	92.75	31.89	50.26	76.51	89.05
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopropane)

C7H12(100)

CC=CCC1CC1

96.17

101.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
81.60	109.13	38.75	59.63	89.12	104.20
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJ) + radical(Isobutyl)

C8H14(101)

[CH2]CC([CH2])CC1CC1

110.20

102.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
81.19	113.00	37.83	57.54	88.26	102.73
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJ) + radical(RCCJCC)

C8H14(102)

[CH2]C[CH]CCC1CC1

110.20

103.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
16.00	103.00	37.61	59.03	89.23	103.53
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane)

C8H14(103)

C=CCCCC1CC1

110.20

104.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
21.68	95.02	35.57	58.46	89.43	104.34
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + ring(Cyclopropane) + ring(Cyclopropane)

C8H14(104)

C1CC1CCC1CC1

110.20

105.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
85.37	74.58	20.66	30.34	46.45	54.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)

C4H6(105)

[CH]C=CC

54.09

106.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
73.78	68.69	19.28	26.97	37.20	43.20
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CJC=C)

C4H5(106)

C=[C]C=C

53.08

107.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
41.97	84.06	25.16	37.42	55.47	65.40
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C5H9(107)

[CH2]C(C)C=C

69.12

108.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
28.12	80.44	25.19	37.83	56.29	65.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C5H9(108)

C=C[CH]CC

69.12

109.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
37.04	93.48	30.63	45.66	67.85	79.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C6H11(109)

[CH2]C(C=C)CC

83.15

110.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
23.19	89.86	30.65	46.06	68.69	79.45
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C6H11(110)

C=C[CH]CCC

83.15

111.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
72.18	93.28	29.88	44.16	65.00	74.78
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Allyl_P)

C6H10(111)

[CH2]CC[CH]C=C

82.14

112.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-1.03	75.59	24.46	41.19	65.46	76.85
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds- Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene)

C6H10(112)

C1=CCCCC1

82.14

113.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
24.78	81.95	25.33	41.92	65.12	76.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group (Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane)

C6H10(113)

C=CC1CCC1

82.14

114.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
32.11	102.90	36.10	53.89	80.26	93.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C7H13(114)

[CH2]C(C=C)CCC

97.18

115.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
18.26	99.28	36.13	54.29	81.12	93.65
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C7H13(115)

[CH2]C=CCCCC

97.18

116.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
67.40	90.07	29.30	41.73	60.69	70.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C6H9(116)

[CH2]C(C=C)C=C

81.14

117.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
53.64	88.19	27.87	41.79	61.31	70.51
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C6H9(117)

C=C[CH]CC=C

81.14

118.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
112.73	89.58	27.68	40.45	57.85	65.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_P)

C6H8(118)

[CH]=CC[CH]C=C

80.13

119.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
126.49	91.46	29.06	40.45	57.10	66.01
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cds_P)

C6H8(119)

[CH]=CC([CH2])C=C

80.13

120.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
26.30	76.29	22.65	37.26	57.84	67.49
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsH) + other(R) + group (Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(1,4-Cyclohexadiene)

C6H8(120)

C1=CCC=CC1

80.13

121.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.53	98.66	34.44	49.52	72.60	84.49
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C7H11(121)

[CH2]C(C=C)C=CC

95.16

122.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
45.77	96.78	33.08	49.49	73.40	84.46
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C7H11(122)

C=C[CH]CC=CC

95.16

123.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
57.33	110.63	38.79	57.86	85.34	99.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C8H13(123)

[CH2]C(C=C)CCC=C

109.19

124.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
43.48	107.01	38.82	58.26	86.20	98.99
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C8H13(124)

C=C[CH]CCCC=C

109.19

125.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
108.67	117.02	38.88	56.92	84.98	98.24
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(RCCJCC) + radical(RCCJ)

C8H13(125)

[CH2]C=CCC[CH]C[CH2]

109.19

126.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
122.52	120.64	38.90	56.53	84.08	98.45
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJ) + radical(Isobutyl)

C8H13(126)

[CH2]C[CH]CC([CH2])C=C

109.19

127.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
109.88	113.15	39.97	58.84	86.11	99.66
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Isobutyl) + radical(Allyl_P)

C8H13(127)

[CH2]C=CCC([CH2])C[CH2]

109.19

128.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
124.53	116.77	39.94	58.45	85.22	99.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Isobutyl) + radical(Isobutyl)

C8H13(128)

[CH2]CC([CH2])C([CH2])C=C

109.19

129.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
35.87	95.16	34.34	55.84	86.60	100.90
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene) + radical(RCCJ)

C8H13(129)

[CH2]CC1CC=CCC1

109.19

130.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
61.68	101.52	35.21	56.57	86.26	100.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(RCCJ)

C8H13(130)

[CH2]CC1CC(C=C)C1

109.19

131.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
61.68	101.52	35.21	56.57	86.26	100.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(RCCJ)

C8H13(131)

[CH2]CC1CCC1C=C

109.19

132.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
63.01	104.03	36.75	57.30	85.51	99.99
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(Isobutyl)

C8H13(132)

[CH2]C(C=C)CC1CC1

109.19

133.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
49.16	100.41	36.77	57.70	86.32	99.82
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group (Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopropane) + radical(Allyl_P)

C8H13(133)

C=C[CH]CCC1CC1

109.19

134.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
76.63	103.05	37.98	56.93	83.26	95.30
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Allyl_P)

C8H12(134)

[CH2]C=CCCC=C[CH2]

108.18

135.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
90.48	108.05	37.95	56.53	82.41	95.47
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Isobutyl)

C8H12(135)

[CH2]C(C=C)C[CH]C=C

108.18

136.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
104.33	110.29	37.93	56.14	81.58	95.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C8H12(136)

[CH2]C(C=C)C([CH2])C=C

108.18

137.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.27	90.06	32.34	53.51	82.98	96.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group (Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds- Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclohexene)

C8H12(137)

C=CC1CC=CCC1

108.18

138.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
43.08	95.04	33.21	54.24	82.64	96.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane)

C8H12(138)

C=CC1CC(C=C)C1

108.18

139.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
43.08	95.04	33.21	54.24	82.64	96.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane)

C8H12(139)

C=CC1CCC1C=C

108.18

140.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
38.85	69.81	19.32	27.38	39.98	46.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)

C4H6(140)

C=C=CC

54.09

141.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
89.77	72.45	19.72	27.63	40.09	46.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)

C4H6(141)

C=[C][CH]C

54.09

142.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
53.68	74.20	20.31	28.46	42.61	49.60
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C4H7(142)

C[C]=CC

55.10

143.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
89.77	72.45	19.72	27.63	40.09	46.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)

C4H6(143)

[CH2]C=[C]C

54.09

144.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
62.43	84.18	20.04	28.47	45.08	54.39
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJC)

C4H8(144)

C[CH][CH]C

56.11

145.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
65.08	83.84	20.96	29.89	45.99	54.28
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJC)

C4H8(145)

[CH2][CH]CC

56.11

146.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
58.71	90.19	26.42	38.67	58.64	69.00
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl)

C5H10(146)

[CH2]C(C)[CH]C

70.13

147.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
57.50	94.74	25.23	36.36	57.12	68.35
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJCC)

C5H10(147)

C[CH][CH]CC

70.13

148.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-7.03	80.34	25.75	39.27	59.27	69.22
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C5H10(148)

C=CC(C)C

70.13

149.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
58.71	89.89	26.24	38.63	58.75	68.15
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Cs_S)

C5H10(149)

[CH2][CH]C(C)C

70.13

150.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.58	99.61	31.96	46.89	71.05	83.31
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl)

C6H12(150)

[CH2]C([CH]C)CC

84.16

151.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
52.57	104.16	30.62	44.63	69.49	82.53
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJCC)

C6H12(151)

C[CH][CH]CCC

84.16

152.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-11.96	89.76	31.22	47.50	71.66	83.43
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H12(152)

C=CC(C)CC

84.16

153.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.58	99.31	31.73	46.86	71.16	82.37
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Cs_S)

C6H12(153)

[CH2][CH]C(C)CC

84.16

154.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
37.04	93.18	30.45	45.60	67.97	78.77
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)

C6H11(154)

[CH2]CC(C)C=C

83.15

155.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
101.57	107.58	30.02	42.61	65.81	77.81
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJCC) + radical(RCCJ)

C6H11(155)

[CH2]CC[CH][CH]C

83.15

156.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
103.58	103.02	31.09	45.04	67.31	78.58
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJ) + radical(Isobutyl)

C6H11(156)

[CH2]CC([CH2])[CH]C

83.15

157.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
40.73	88.08	26.56	43.19	68.21	79.81
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S)

C6H11(157)

C[CH]C1CCC1

83.15

158.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
36.09	95.03	30.49	44.95	67.65	78.21
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)

C6H11(158)

[CH2]CCC=CC

83.15

159.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
103.58	102.72	30.94	45.00	67.35	77.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJ) + radical(RCCJ)

C6H11(159)

[CH2][CH]C(C)C[CH2]

83.15

160.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
41.14	84.67	27.25	44.37	68.75	81.51
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)

C6H11(160)

[CH2]C1CCC1C

83.15

161.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
49.65	109.03	37.36	55.16	83.43	97.48
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(Cs_S)

C7H14(161)

[CH2]C([CH]C)CCC

98.19

162.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
47.64	113.58	36.00	52.88	81.89	96.70
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) + radical(RCCJC)

C7H14(162)

C[CH][CH]CCCC

98.19

163.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-16.89	99.18	36.69	55.73	84.08	97.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H14(163)

C=CC(C)CCC

98.19

164.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
49.65	108.73	37.21	55.13	83.47	96.75
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJ)

C7H14(164)

[CH2][CH]C(C)CCC

98.19

165.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-17.84	101.03	36.73	55.07	83.77	97.08
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)

C7H14(165)

CC=CCCCC

98.19

166.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
83.38	97.92	29.11	42.69	63.68	74.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cs_S)

C6H10(166)

[CH2]C([CH]C)C=C

82.14

167.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
82.72	102.48	27.91	40.32	62.23	73.65
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC)

C6H10(167)

C=CC[CH][CH]C

82.14

168.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
18.40	86.36	29.88	43.58	64.49	74.32
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H10(168)

C=CC(C)C=C

82.14

169.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
83.38	97.62	28.93	42.64	63.81	73.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cs_S)

C6H10(169)

[CH2][CH]C(C)C=C

82.14

170.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.54	89.95	28.45	42.59	63.92	73.95
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H10(170)

C=CCC=CC

82.14

171.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.50	87.75	29.68	42.26	61.00	69.80
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C6H9(171)

[CH]=CC(C)C=C

81.14

172.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
141.82	103.87	27.54	38.99	58.82	68.98
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC) + radical(Cds_P)

C6H9(172)

[CH]=CC[CH][CH]C

81.14

173.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.48	99.31	28.94	41.33	60.27	69.82
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cs_S) + radical(Isobutyl)

C6H9(173)

[CH]=CC([CH2])[CH]C

81.14

174.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
76.64	91.34	28.27	41.24	60.48	69.41
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C6H9(174)

[CH]=CCC=CC

81.14

175.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.48	99.01	28.78	41.29	60.34	69.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P) + radical(Cs_S)

C6H9(175)

[CH]=CC(C)[CH][CH2]

81.14

176.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.51	106.51	34.35	50.38	75.77	88.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(Isobutyl)

C7H12(176)

[CH2]C([CH]C)C=CC

96.17

177.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.85	111.06	32.99	48.09	74.23	87.57
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC)

C7H12(177)

C[CH][CH]CC=CC

96.17

178.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
10.53	94.94	35.08	51.32	76.50	88.34
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H12(178)

C=CC(C)C=CC

96.17

179.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.51	106.21	34.21	50.36	75.80	87.63
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(RCCJ)

C7H12(179)

[CH2][CH]C(C)C=CC

96.17

180.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
9.67	97.16	33.69	50.28	76.04	87.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)

C7H12(180)

CC=CCC=CC

96.17

181.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.53	113.05	40.53	60.29	89.05	103.65
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(RCCJ)

C8H14(181)

[CH2]CC([CH2])C(C)C=C

110.20

182.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
73.52	116.92	39.50	58.31	88.03	102.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJ)

C8H14(182)

[CH2]C[CH]CC(C)C=C

110.20

183.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.87	116.76	40.05	59.12	88.53	102.79
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cs_S)

C8H14(183)

[CH2]C([CH]C)CCC=C

110.20

184.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
72.86	121.32	38.64	56.79	87.09	101.99
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC)

C8H14(184)

C=CCCC[CH][CH]C

110.20

185.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
138.06	131.32	38.40	55.57	85.74	101.11
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) + radical(RCCJCC) + radical(RCCJ) + radical(RCCJC)

C8H14(185)

[CH2]C[CH]CC[CH][CH]C

110.20

186.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
140.07	126.76	40.25	57.78	87.03	102.21
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) + radical(Isobutyl) + radical(Cs_S) + radical(RCCJ)

C8H14(186)

[CH2]C[CH]CC([CH2])[CH]C

110.20

187.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
140.07	127.45	40.09	57.33	86.86	102.71
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJC) + radical(Isobutyl) + radical(RCCJCC)

C8H14(187)

[CH2]CC([CH2])C[CH][CH]C

110.20

188.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.08	122.89	41.13	59.79	88.27	103.47
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl) + radical(RCCJ) + radical(Isobutyl)

C8H14(188)

[CH2]CC([CH2])C([CH2])[CH]C

110.20

189.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.62	107.65	36.45	57.84	89.38	103.85
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) + radical(RCCJ)

C8H14(189)

[CH2]CC1CC([CH]C)C1

110.20

190.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.62	107.65	36.45	57.84	89.38	103.85
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) + radical(RCCJ)

C8H14(190)

[CH2]CC1CCC1[CH]C

110.20

191.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
8.33	106.92	39.38	59.70	89.16	102.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C8H14(191)

C=CCCC(C)C=C

110.20

192.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
73.78	114.90	40.56	59.64	88.71	103.10
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(RCCJ)

C8H14(192)

[CH2]CC([CH2])CC=CC

110.20

193.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
72.57	118.77	39.36	57.79	87.47	101.69
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJ)

C8H14(193)

[CH2]C[CH]CCC=CC

110.20

194.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.87	116.46	39.90	59.08	88.59	102.03
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(RCCJ)

C8H14(194)

[CH2][CH]C(C)CCC=C

110.20

195.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
140.07	126.46	40.05	57.78	87.04	101.42
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ) + radical(Cs_S) + radical(RCCJCC)

C8H14(195)

[CH2][CH]C(C)C[CH]C[CH2]

110.20

196.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.08	122.59	40.92	59.75	88.37	102.61
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ) + radical(Isobutyl) + radical(Cs_S)

C8H14(196)

[CH2][CH]C(C)C([CH2])C[CH2]

110.20

197.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
7.38	108.77	39.43	59.04	88.85	102.41
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C8H14(197)

C=CCCCC=CC

110.20

198.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.03	104.24	37.13	59.02	89.88	105.56
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(RCCJ)

C8H14(198)

[CH2]CC1CC(C)C1[CH2]

110.20

199.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.03	104.24	37.13	59.02	89.88	105.56
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ) + radical(Isobutyl)

C8H14(199)

[CH2]CC1CC([CH2])C1C

110.20

200.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.95	110.16	37.99	58.56	88.62	103.60
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(Cs_S) + radical(Isobutyl)

C8H14(200)

[CH2]C([CH]C)CC1CC1

110.20

201.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.54	114.72	37.01	56.03	87.55	102.70
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJCC) + radical(RCCJC)

C8H14(201)

C[CH][CH]CCC1CC1

110.20

202.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
14.01	100.32	37.34	59.14	89.30	103.80
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane)

C8H14(202)

C=CC(C)CC1CC1

110.20

203.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.95	109.86	37.81	58.51	88.73	102.75
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(Cs_S) + radical(RCCJ)

C8H14(203)

[CH2][CH]C(C)CC1CC1

110.20

204.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
13.06	102.17	37.35	58.50	88.90	103.27
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group (Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopropane)

C8H14(204)

CC=CCCC1CC1

110.20

205.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
55.34	107.95	38.52	57.97	85.38	99.45
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C8H13(205)

[CH2]C(C=C)C(C)C=C

109.19

206.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
41.49	104.33	38.54	58.37	86.22	99.28
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C8H13(206)

[CH2]C=CCC(C)C=C

109.19

207.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
106.02	118.73	38.05	55.53	83.96	98.36
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC) + radical(Allyl_P)

C8H13(207)

C=C[CH]CC[CH][CH]C

109.19

208.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
107.23	114.17	39.26	57.75	85.67	99.07
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cs_S) + radical(Isobutyl)

C8H13(208)

[CH2]C=CCC([CH2])[CH]C

109.19

209.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
119.87	122.35	38.15	55.01	83.24	98.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC) + radical(Isobutyl)

C8H13(209)

[CH2]C(C=C)C[CH][CH]C

109.19

210.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
121.88	117.79	39.21	57.34	84.84	99.21
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(Cs_S)

C8H13(210)

[CH2]C([CH]C)C([CH2])C=C

109.19

211.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
33.22	96.19	33.58	54.78	86.09	100.31
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene) + radical(Cs_S)

C8H13(211)

C[CH]C1CC=CCC1

109.19

212.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.03	102.55	34.45	55.51	85.74	99.65
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(Cs_S)

C8H13(212)

C=CC1CC([CH]C)C1

109.19

213.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.03	102.55	34.45	55.51	85.74	99.65
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(Cs_S)

C8H13(213)

C=CC1CCC1[CH]C

109.19

214.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.39	109.80	38.55	57.31	85.04	98.90
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C8H13(214)

[CH2]C(C=C)CC=CC

109.19

215.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
40.54	106.18	38.57	57.72	85.90	98.72
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C8H13(215)

C=C[CH]CCC=CC

109.19

216.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
107.23	113.87	39.10	57.71	85.73	98.30
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Allyl_P) + radical(Cs_S)

C8H13(216)

[CH2][CH]C(C)CC=C[CH2]

109.19

217.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
121.88	117.49	39.04	57.30	84.93	98.38
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cs_S) + radical(RCCJ)

C8H13(217)

[CH2][CH]C(C)C([CH2])C=C

109.19

218.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
33.63	92.78	34.26	55.96	86.61	102.02
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds- Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene) + radical(Isobutyl)

C8H13(218)

[CH2]C1CC=CCC1C

109.19

219.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.44	99.14	35.13	56.69	86.27	101.35
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)

C8H13(219)

[CH2]C1C(C)CC1C=C

109.19

220.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.44	99.14	35.13	56.69	86.27	101.35
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds- CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)

C8H13(220)

[CH2]C1CC(C=C)C1C

109.19

221.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
72.88	114.08	39.79	59.21	88.62	103.03
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cs_S)

C8H14(221)

[CH2]C([CH]C)C(C)C=C

110.20

222.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
70.87	118.63	38.51	56.85	87.21	102.26
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC)

C8H14(222)

C=CC(C)C[CH][CH]C

110.20

223.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
135.41	131.66	38.28	53.75	85.06	101.26
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJCC) + radical(RCCJCC) + radical(RCCJC)

C8H14(223)

C[CH][CH]CC[CH][CH]C

110.20

224.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
137.42	128.48	39.32	56.27	86.31	102.12
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJC) + radical(Isobutyl) + radical(RCCJCC)

C8H14(224)

[CH2]C([CH]C)C[CH][CH]C

110.20

225.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
139.43	122.54	40.33	58.79	87.66	102.91
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(Cs_S) + radical(Cs_S) + radical(Isobutyl)

C8H14(225)

[CH2]C([CH]C)C([CH2])[CH]C

110.20

226.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.97	108.67	35.69	56.78	88.89	103.26
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) + radical(Cs_S)

C8H14(226)

C[CH]C1CC([CH]C)C1

110.20

227.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.97	108.67	35.69	56.78	88.89	103.26
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) + radical(Cs_S)

C8H14(227)

C[CH]C1CCC1[CH]C

110.20

228.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
6.34	102.86	39.10	59.82	89.19	103.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C8H14(228)

C=CC(C)C(C)C=C

110.20

229.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
71.13	115.93	39.75	58.63	88.14	102.53
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(Isobutyl)

C8H14(229)

[CH2]C([CH]C)CC=CC

110.20

230.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
69.92	120.48	38.35	56.32	86.67	101.74
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC)

C8H14(230)

C[CH][CH]CCC=CC

110.20

231.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
72.88	113.78	39.61	59.16	88.73	102.18
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(RCCJ)

C8H14(231)

[CH2][CH]C(C)C(C)C=C

110.20

232.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
137.42	128.18	38.65	56.39	86.43	101.18
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJCC) + radical(RCCJ) + radical(RCCJC)

C8H14(232)

[CH2][CH]C(C)C[CH][CH]C

110.20

233.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
139.43	123.62	40.11	58.75	87.79	102.03
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl) + radical(Cs_S) + radical(RCCJ)

C8H14(233)

[CH2][CH]C(C)C([CH2])[CH]C

110.20

234.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
5.39	106.08	39.13	59.16	88.85	102.71
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C8H14(234)

C=CC(C)CC=CC

110.20

235.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.38	105.27	36.37	57.96	89.37	104.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) + radical(Isobutyl)

C8H14(235)

[CH2]C1C(C)CC1[CH]C

110.20

236.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.38	105.27	36.37	57.96	89.37	104.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) + radical(Isobutyl)

C8H14(236)

[CH2]C1CC([CH]C)C1C

110.20

237.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
71.13	115.63	39.59	58.59	88.20	101.78
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cs_S)

C8H14(237)

[CH2][CH]C(C)CC=CC

110.20

238.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
139.43	121.94	39.91	58.68	87.93	101.22
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ) + radical(Cs_S) + radical(Cs_S)

C8H14(238)

[CH2][CH]C(C)C(C)[CH][CH2]

110.20

239.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
4.44	106.56	39.20	58.51	88.52	102.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)

C8H14(239)

CC=CCCC=CC

110.20

240.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
16.50	76.33	22.47	33.41	50.42	60.06
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl)

C4H9(240)

[CH2]C(C)C

57.11

241.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
16.09	80.42	21.72	31.77	49.74	58.90
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC)

C4H9(241)

C[CH]CC

57.11

242.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
12.37	85.75	27.94	41.65	62.80	74.27
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl)

C5H11(242)

[CH2]C(C)CC

71.14

243.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
11.16	89.84	27.21	40.01	62.11	73.14
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC)

C5H11(243)

C[CH]CCC

71.14

244.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
60.15	93.26	26.41	38.17	58.29	68.61
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ)

C5H10(244)

[CH2]CC[CH]C

70.13

245.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-0.69	74.22	22.63	37.91	60.07	70.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane)

C5H10(245)

CC1CCC1

70.13

246.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
7.44	95.17	33.41	49.87	75.22	88.48
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl)

C6H13(246)

[CH2]C(C)CCC

85.17

247.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
6.23	99.26	32.68	48.29	74.41	87.52
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC)

C6H13(247)

C[CH]CCCC

85.17

248.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
41.31	88.16	24.42	35.73	54.83	64.23
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)

C5H9(248)

C=CC[CH]C

69.12

249.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
100.40	89.55	24.24	34.42	51.29	59.82
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(Cds_P)

C5H8(249)

[CH]=CC[CH]C

68.12

250.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
101.06	85.45	24.98	36.09	52.01	60.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cds_P)

C5H8(250)

[CH]=CC([CH2])C

68.12

251.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
34.10	92.65	30.38	45.12	67.53	79.36
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C6H11(251)

[CH2]C(C)C=CC

83.15

252.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
33.44	96.74	29.65	43.48	66.78	78.34
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)

C6H11(252)

C[CH]CC=CC

83.15

253.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
32.66	102.90	36.10	53.84	80.30	93.82
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C7H13(253)

[CH2]C(C)CCC=C

97.18

254.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
31.45	107.00	35.36	52.24	79.53	92.82
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)

C7H13(254)

C=CCCC[CH]C

97.18

255.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
96.64	117.00	35.10	50.99	78.21	91.96
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ) + radical(RCCJCC)

C7H13(255)

[CH2]C[CH]CC[CH]C

97.18

256.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
97.85	112.90	36.21	52.54	78.97	93.14
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJ) + radical(RCCJCC)

C7H13(256)

[CH2]C[CH]CC([CH2])C

97.18

257.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
98.65	113.13	36.40	52.92	79.30	93.39
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ) + radical(Isobutyl)

C7H13(257)

[CH2]CC([CH2])C[CH]C

97.18

258.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
99.86	109.03	37.25	54.43	80.18	94.49
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl) + radical(Isobutyl)

C7H13(258)

[CH2]CC([CH2])C([CH2])C

97.18

259.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
36.21	93.79	32.52	52.56	81.20	94.89
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ)

C7H13(259)

[CH2]CC1CC(C)C1

97.18

260.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
36.21	93.79	32.52	52.56	81.20	94.89
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ)

C7H13(260)

[CH2]CC1CCC1C

97.18

261.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
37.54	96.30	34.06	53.29	80.45	94.64
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(Isobutyl)

C7H13(261)

[CH2]C(C)CC1CC1

97.18

262.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
37.13	100.40	33.30	51.64	79.73	93.50
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJC)

C7H13(262)

C[CH]CCC1CC1

97.18

263.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
64.60	104.41	34.57	50.87	76.68	89.08
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(Allyl_P)

C7H12(263)

C=C[CH]CC[CH]C

96.17

264.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
65.01	100.31	35.26	52.52	77.36	90.12
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Allyl_P)

C7H12(264)

[CH2]C=CCC([CH2])C

96.17

265.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.45	108.03	34.49	50.46	75.88	89.13
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(Isobutyl)

C7H12(265)

[CH2]C(C=C)C[CH]C

96.17

266.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
79.66	103.93	35.24	52.13	76.53	90.30
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C7H12(266)

[CH2]C(C)C([CH2])C=C

96.17

267.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-8.20	82.33	29.65	49.49	77.93	91.34
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds- Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene)

C7H12(267)

CC1CC=CCC1

96.17

268.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.61	88.69	30.52	50.23	77.59	90.68
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group (Cds-CdsHH) + other(R) + ring(Cyclobutane)

C7H12(268)

C=CC1CC(C)C1

96.17

269.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.61	88.69	30.52	50.23	77.59	90.68
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs -(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group (Cds-CdsHH) + other(R) + ring(Cyclobutane)

C7H12(269)

C=CC1CCC1C

96.17

270.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
30.67	100.22	35.83	53.96	80.33	94.11
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C7H13(270)

[CH2]C(C)C(C)C=C

97.18

271.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
29.46	104.31	35.10	52.30	79.72	92.93
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)

C7H13(271)

C=CC(C)C[CH]C

97.18

272.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
93.99	118.71	34.63	49.34	77.41	92.01
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJC) + radical(RCCJCC)

C7H13(272)

C[CH][CH]CC[CH]C

97.18

273.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
95.20	114.62	35.40	50.98	78.22	93.14
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJCC) + radical(Isobutyl)

C7H13(273)

[CH2]C(C)C[CH][CH]C

97.18

274.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
96.00	114.16	35.60	51.92	78.69	92.83
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(Cs_S) + radical(RCCJC)

C7H13(274)

[CH2]C([CH]C)C[CH]C

97.18

275.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
97.21	110.06	36.50	53.35	79.75	93.87
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(Cs_S) + radical(Isobutyl)

C7H13(275)

[CH2]C(C)C([CH2])[CH]C

97.18

276.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
33.56	94.81	31.76	51.50	80.69	94.30
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S)

C7H13(276)

C[CH]C1CC(C)C1

97.18

277.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
33.56	94.81	31.76	51.50	80.69	94.30
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S)

C7H13(277)

C[CH]C1CCC1C

97.18

278.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
28.92	102.07	35.86	53.30	80.00	93.55
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C7H13(278)

[CH2]C(C)CC=CC

97.18

279.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
28.51	106.16	35.06	51.75	79.14	92.58
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)

C7H13(279)

C[CH]CCC=CC

97.18

280.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
96.00	113.86	35.35	51.82	78.90	92.02
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJ) + radical(RCCJC)

C7H13(280)

[CH2][CH]C(C)C[CH]C

97.18

281.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
97.21	109.76	36.33	53.31	79.84	93.06
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Cs_S) + radical(Isobutyl)

C7H13(281)

[CH2][CH]C(C)C([CH2])C

97.18

282.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
33.97	91.41	32.44	52.68	81.22	96.00
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)

C7H13(282)

[CH2]C1C(C)CC1C

97.18

283.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
33.97	91.41	32.44	52.68	81.22	96.00
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)

C7H13(283)

[CH2]C1CC(C)C1C

97.18

284.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
52.57	103.02	30.85	45.01	69.79	82.81
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJC)

C6H12(284)

C[CH]CC[CH]C

84.16

285.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
53.78	100.30	31.78	46.47	70.80	83.81
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJC)

C6H12(285)

[CH2]C(C)C[CH]C

84.16

286.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.99	94.82	32.55	48.11	71.47	84.95
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl)

C6H12(286)

[CH2]C(C)C([CH2])C

84.16

287.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-7.86	79.58	27.83	46.21	72.54	85.33
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane)

C6H12(287)

CC1CC(C)C1

84.16

288.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-7.86	79.58	27.83	46.21	72.54	85.33
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane)

C6H12(288)

CC1CCC1C

84.16

289.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-32.50	70.43	23.06	35.25	54.22	63.87
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R)

C4H10(289)

CC(C)C

58.12

290.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-36.63	82.03	28.53	43.49	66.61	78.09
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)

C5H12(290)

CCC(C)C

72.15

291.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
12.37	85.45	27.76	41.59	62.92	73.42
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ)

C5H11(291)

[CH2]CC(C)C

71.14

292.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-41.56	91.45	34.00	51.72	79.03	92.29
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)

C6H14(292)

CCCC(C)C

86.18

293.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
52.07	81.73	25.56	37.93	55.81	64.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C5H9(293)

[CH]=CC(C)C

69.12

294.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-14.90	88.93	30.97	46.96	71.34	83.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)

C6H12(294)

CC=CC(C)C

84.16

295.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
50.86	105.32	37.84	56.27	84.01	98.30
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl)

C7H14(295)

[CH2]CC([CH2])C(C)C

98.19

296.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
48.85	109.19	36.79	54.31	82.94	96.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJCC)

C7H14(296)

[CH2]C[CH]CC(C)C

98.19

297.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-16.34	99.18	36.69	55.69	84.11	97.63
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H14(297)

C=CCCC(C)C

98.19

298.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-11.46	92.58	34.65	55.13	84.25	98.46
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane)

C7H14(298)

CC(C)CC1CC1

98.19

299.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
30.67	100.22	35.83	53.96	80.33	94.11
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C7H13(299)

[CH2]C(C=C)C(C)C

97.18

300.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
16.02	96.60	35.85	54.36	81.17	93.94
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C7H13(300)

C=C[CH]CC(C)C

97.18

301.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
48.21	106.34	37.11	55.19	83.58	97.68
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl)

C7H14(301)

[CH2]C([CH]C)C(C)C

98.19

302.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
46.20	110.90	35.84	52.89	82.04	96.99
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJCC)

C7H14(302)

C[CH][CH]CC(C)C

98.19

303.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-18.33	96.50	36.41	55.80	84.14	97.92
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H14(303)

C=CC(C)C(C)C

98.19

304.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
48.21	106.04	36.92	55.15	83.67	96.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Cs_S)

C7H14(304)

[CH2][CH]C(C)C(C)C

98.19

305.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-20.08	98.35	36.44	55.15	83.81	97.36
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)

C7H14(305)

CC=CCC(C)C

98.19

306.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
6.00	92.48	33.14	49.95	75.28	88.76
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl)

C6H13(306)

[CH2]C(C)C(C)C

85.17

307.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
4.79	96.58	32.41	48.29	74.65	87.60
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC)

C6H13(307)

C[CH]CC(C)C

85.17

308.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-43.00	87.39	33.72	51.79	79.09	92.57
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs- CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R)

C6H14(308)

CC(C)C(C)C

86.18

309.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
81.58	59.57	13.76	18.09	24.25	27.47
Thermo group additivity estimation: group(Cs-CtHHH) + gauche(Cs(RRRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Propargyl)

C3H3(309)

C#C[CH2]

39.06

310.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
124.88	61.39	13.97	17.48	23.79	28.80
Thermo group additivity estimation: group(Cs-CtHHH) + gauche(Cs(RRRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Acetyl)

C3H3(310)

[C]#CC

39.06

311.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
55.30	72.75	21.37	29.85	43.47	50.10
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C4H7(311)

[CH]=C(C)C

55.10

312.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
50.54	82.55	26.47	38.14	55.91	64.45
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C5H9(312)

[CH]=C(C)CC

69.12

313.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
48.92	84.00	25.44	36.71	55.14	63.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C5H9(313)

C[C]=CCC

69.12

314.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
97.91	87.42	24.63	34.85	51.35	59.31
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S)

C5H8(314)

[CH2]CC=[C]C

68.12

315.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
99.53	85.97	25.72	36.24	52.21	59.81
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ)

C5H8(315)

[CH]=C(C)C[CH2]

68.12

316.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
45.61	91.97	31.98	46.36	68.33	78.71
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C6H11(316)

[CH]=C(C)CCC

83.15

317.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
43.99	93.42	30.90	44.98	67.46	78.22
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C6H11(317)

C[C]=CCCC

83.15

318.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.08	76.62	25.06	35.61	49.22	56.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C5H7(318)

[CH]=C(C)C=C

67.11

319.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.11	78.38	24.01	34.18	48.44	55.57
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C5H7(319)

C=CC=[C]C

67.11

320.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
134.20	79.77	23.82	32.83	44.99	51.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds- Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C5H6(320)

[CH]=CC=[C]C

66.10

321.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
136.17	78.01	24.87	34.27	45.76	51.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C5H6(321)

[CH]=CC(=[CH])C

66.10

322.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
69.21	85.20	30.28	43.30	61.30	70.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C6H9(322)

[CH]=C(C)C=CC

81.14

323.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
67.24	86.96	29.28	41.84	60.60	69.52
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C6H9(323)

C[C]=CC=CC

81.14

324.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
70.83	99.71	34.68	50.32	73.43	84.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C7H11(324)

[CH]=C(C)CCC=C

95.16

325.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
69.21	101.16	33.59	48.94	72.58	83.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C7H11(325)

C=CCCC=[C]C

95.16

326.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
134.40	111.16	33.70	47.59	71.14	82.82
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ) + radical(RCCJCC)

C7H11(326)

[CH2]C[CH]CC=[C]C

95.16

327.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
136.02	109.71	34.80	49.03	71.94	83.43
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P) + radical(RCCJCC)

C7H11(327)

[CH]=C(C)C[CH]C[CH2]

95.16

328.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
135.06	107.29	34.66	49.63	72.32	84.15
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Isobutyl) + radical(Cds_S)

C7H11(328)

[CH2]CC([CH2])C=[C]C

95.16

329.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
137.68	105.84	35.74	51.01	73.19	84.70
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(RCCJ) + radical(Cds_P)

C7H11(329)

[CH]=C(C)C([CH2])C[CH2]

95.16

330.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
76.51	93.11	32.58	49.79	73.49	84.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(Cds_P)

C7H11(330)

[CH]=C(C)CC1CC1

95.16

331.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.89	94.56	31.53	48.36	72.72	84.27
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopropane) + radical(Cds_S)

C7H11(331)

C[C]=CCC1CC1

95.16

332.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
102.66	98.59	32.79	47.56	69.67	79.71
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)

C7H10(332)

[CH2]C=CCC=[C]C

94.15

333.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
104.28	97.14	33.78	49.00	70.42	80.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Allyl_P)

C7H10(333)

[CH]=C(C)C[CH]C=C

94.15

334.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
116.42	100.47	34.08	47.69	68.63	79.80
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Isobutyl)

C7H10(334)

[CH2]C(C=C)C=[C]C

94.15

335.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
118.04	99.02	35.13	49.10	69.46	80.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Isobutyl)

C7H10(335)

[CH]=C(C)C([CH2])C=C

94.15

336.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.85	85.22	28.73	45.83	70.32	81.77
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(1,4-Cyclohexadiene)

C7H10(336)

CC1=CCC=CC1

94.15

337.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
69.05	95.30	35.68	50.94	73.30	84.12
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C7H11(337)

[CH]=C(C)C(C)C=C

95.16

338.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
67.43	96.75	34.60	49.57	72.43	83.58
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C7H11(338)

C=CC(C)C=[C]C

95.16

339.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
131.75	112.87	32.35	46.25	70.41	82.65
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC) + radical(Cds_S)

C7H11(339)

C[C]=CC[CH][CH]C

95.16

340.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
133.37	111.42	33.91	47.48	71.22	83.34
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC) + radical(Cds_P)

C7H11(340)

[CH]=C(C)C[CH][CH]C

95.16

341.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
132.41	108.32	33.86	48.63	71.72	83.58
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cds_S) + radical(Cs_S)

C7H11(341)

[CH2]C([CH]C)C=[C]C

95.16

342.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
135.03	106.87	34.94	50.01	72.59	84.13
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cs_S) + radical(Cds_P)

C7H11(342)

[CH]=C(C)C([CH2])[CH]C

95.16

343.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
68.19	98.89	34.37	49.82	72.99	83.70
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C7H11(343)

[CH]=C(C)CC=CC

95.16

344.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
66.57	100.34	33.27	48.43	72.14	83.18
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C7H11(344)

C[C]=CCC=CC

95.16

345.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
132.41	108.02	33.63	48.57	71.88	82.70
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(Cds_S) + radical(RCCJ)

C7H11(345)

[CH2][CH]C(C)C=[C]C

95.16

346.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
135.03	106.57	34.74	49.97	72.70	83.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P) + radical(Cs_S)

C7H11(346)

[CH]=C(C)C(C)[CH][CH2]

95.16

347.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
90.33	98.55	29.04	41.67	62.90	73.50
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(Cds_S)

C6H10(347)

C[C]=CC[CH]C

82.14

348.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
91.95	97.10	30.21	43.11	63.63	74.04
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(Cds_P)

C6H10(348)

[CH]=C(C)C[CH]C

82.14

349.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
90.99	94.46	30.04	43.19	63.81	74.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Isobutyl)

C6H10(349)

[CH2]C(C)C=[C]C

82.14

350.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
93.61	93.01	31.07	44.64	64.52	75.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cds_P)

C6H10(350)

[CH]=C(C)C([CH2])C

82.14

351.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
44.62	89.29	31.66	46.49	68.34	78.95
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C6H11(351)

[CH]=C(C)C(C)C

83.15

352.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
42.00	90.74	30.63	45.04	67.62	78.36
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C6H11(352)

C[C]=CC(C)C

83.15

353.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
124.13	87.40	28.80	40.07	56.56	64.78
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_S)

C6H8(353)

C[C]=CC=[C]C

80.13

354.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
126.10	87.01	29.88	41.45	57.43	65.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)

C6H8(354)

[CH]=C(C)C=[C]C

80.13

355.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
128.07	83.88	30.97	42.83	58.30	65.87
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)

C6H8(355)

[CH]=C(C)C(=[CH])C

80.13

356.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
46.72	58.47	14.11	19.67	27.91	32.08
Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)

C3H4(356)

C=C=C

40.06

357.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
97.64	63.86	14.51	19.94	28.01	32.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)

C3H4(357)

[CH2][C]=C

40.06

358.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-3.80	69.99	21.54	31.20	46.91	54.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C4H8(358)

C=C(C)C

56.11

359.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-8.56	81.16	26.65	39.49	59.34	68.99
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C5H10(359)

C=C(C)CC

70.13

360.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
40.44	84.58	25.88	37.59	55.65	64.32
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)

C5H9(360)

[CH2]CC(=C)C

69.12

361.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-13.49	90.58	32.13	47.71	71.78	83.19
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H12(361)

C=C(C)CCC

84.16

362.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.98	75.23	25.25	36.95	52.68	60.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C5H8(362)

C=CC(=C)C

68.12

363.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
77.08	76.62	25.06	35.61	49.22	56.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds- Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C5H7(363)

[CH]=CC(=C)C

67.11

364.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
10.11	83.81	30.46	44.65	64.74	74.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H10(364)

C=C(C)C=CC

82.14

365.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
78.58	104.45	35.99	52.28	76.77	89.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Isobutyl)

C7H12(365)

[CH2]CC([CH2])C(=C)C

96.17

366.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
76.92	108.32	34.88	50.44	75.40	87.88
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC)

C7H12(366)

[CH2]C[CH]CC(=C)C

96.17

367.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
11.73	98.32	34.82	51.68	76.86	88.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H12(367)

C=CCCC(=C)C

96.17

368.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.41	91.72	32.77	51.13	76.95	89.37
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs- CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane)

C7H12(368)

C=C(C)CC1CC1

96.17

369.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
58.95	97.63	35.31	50.41	73.00	84.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C7H11(369)

[CH2]C(C=C)C(=C)C

95.16

370.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
45.19	95.75	33.96	50.36	73.84	84.78
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)

C7H11(370)

[CH2]C=CCC(=C)C

95.16

371.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.93	105.48	35.19	51.27	76.19	88.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cs_S)

C7H12(371)

[CH2]C([CH]C)C(=C)C

96.17

372.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
74.27	110.03	33.77	48.92	74.76	87.80
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs -(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds- CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC)

C7H12(372)

C=C(C)C[CH][CH]C

96.17

373.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
9.95	93.91	35.92	52.21	76.91	88.61
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H12(373)

C=CC(C)C(=C)C

96.17

374.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.93	105.18	35.02	51.23	76.27	87.85
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(RCCJ)

C7H12(374)

[CH2][CH]C(C)C(=C)C

96.17

375.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
9.09	97.50	34.57	51.14	76.50	88.20
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds- CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C7H12(375)

C=C(C)CC=CC

96.17

376.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
34.52	91.62	31.25	45.99	67.97	79.68
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)

C6H11(376)

[CH2]C(C)C(=C)C

83.15

377.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
32.86	95.71	30.47	44.36	67.22	78.63
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)

C6H11(377)

C=C(C)C[CH]C

83.15

378.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-14.48	87.90	31.84	47.83	71.78	83.49
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds- Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H12(378)

C=C(C)C(C)C

84.16

379.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
68.98	83.86	31.15	44.17	61.74	70.41
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)

C6H9(379)

[CH]=C(C)C(=C)C

81.14

380.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
67.01	85.62	30.12	42.72	61.02	69.82
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)

C6H9(380)

C=C(C)C=[C]C

81.14

381.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
9.88	81.10	31.34	45.52	65.18	74.94
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds (Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)

C6H10(381)

C=C(C)C(=C)C

82.14

Reactions (972)

Reaction Filter:

Reaction List:

Index

Reaction

Family

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(3.4939e+06,'m^3/(mol*s)'), n=0.189, Ea=(-1.48147,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;Cs_H] for rate rule [carbene;C_methane] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -105.13
S298 (cal/mol*K) = -34.59
G298 (kcal/mol) = -94.82

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), ethane(1); C(3), ethane(1); ! Estimated using template [carbene;Cs_H] for rate rule [carbene;C_methane] ! Multiplied by reaction path degeneracy 8 C(3)+CH2(2)=ethane(1) 3.494e+12 0.189 -0.354

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.4	+5.2	+5.6

Arrhenius(A=(3.62866,'m^3/(mol*s)'), n=1.73, Ea=(25.899,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_H;CH2_triplet] for rate rule [C_methane;CH2_triplet] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -5.96
S298 (cal/mol*K) = 1.63
G298 (kcal/mol) = -6.45

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C(3), CH3(4); ! Estimated using template [Cs_H;CH2_triplet] for rate rule [C_methane;CH2_triplet] ! Multiplied by reaction path degeneracy 4 CH2(7)+C(3)=CH3(4)+CH3(4) 3.629e+06 1.730 6.190

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(2.28355e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -29.46
G298 (kcal/mol) = -92.32

! Template reaction: R_Recombination ! Flux pairs: C2H4(9), C2H5(5); H(6), C2H5(5); ! Estimated using an average for rate rule [Y_rad;H_rad] ! Multiplied by reaction path degeneracy 2 C2H4(9)+H(6)=C2H5(5) 2.284e+13 0.062 -0.244

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.6	+6.2	+7.0	+7.5

Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = -11.02

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); ethane(1), C2H5(5); ! Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet] ! Multiplied by reaction path degeneracy 6 CH2(7)+ethane(1)=CH3(4)+C2H5(5) 5.700e+03 3.050 3.123

10.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")

H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -76.38

! Template reaction: R_Recombination ! Flux pairs: CH3(4), CCC(10); C2H5(5), CCC(10); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] CH3(4)+C2H5(5)=CCC(10) 3.370e+13 0.000 0.000

12.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), CCCC(11); C2H5(5), CCCC(11); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C2H5(5)+C2H5(5)=CCCC(11) 1.150e+13 0.000 0.000

13.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.1

Arrhenius(A=(287528,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;H2] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -120.35
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -110.83

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C(3); H2(12), C(3); ! Estimated using template [carbene;R_H] for rate rule [carbene;H2] ! Multiplied by reaction path degeneracy 4 CH2(2)+H2(12)=C(3) 2.875e+11 0.444 -1.216

16.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.7	+4.3	+4.7

Arrhenius(A=(0.680846,'m^3/(mol*s)'), n=1.61, Ea=(18.312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;CH2_triplet] for rate rule [H2;CH2_triplet] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.56
S298 (cal/mol*K) = -4.08
G298 (kcal/mol) = -5.35

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); H2(12), H(6); ! Estimated using template [X_H;CH2_triplet] for rate rule [H2;CH2_triplet] ! Multiplied by reaction path degeneracy 2 CH2(7)+H2(12)=CH3(4)+H(6) 6.808e+05 1.610 4.377

20.

⇔

1,2-Birad_to_alkene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.9	+8.9	+8.9	+8.9

Arrhenius(A=(8e+08,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Y_12_00] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = -62.26

! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: C2H4(9), C2H4(8); ! Exact match found for rate rule [Y_12_00] ! Multiplied by reaction path degeneracy 8 C2H4(9)=C2H4(8) 8.000e+08 0.000 0.000

22.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -74.74
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = -72.46

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C2H5(5), C2H4(8); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 CH2(7)+C2H5(5)=C2H4(8)+CH3(4) 9.030e+13 0.000 0.000

25.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = -62.26

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H4(9)+C2H5(5)=C2H4(8)+C2H5(5) 3.336e+13 -0.192 -0.001

27.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.7	+4.6	+5.1

Arrhenius(A=(3980,'cm^3/(mol*s)'), n=2.44, Ea=(22.4681,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -12.36

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C4H9(15); C2H4(8), C4H9(15); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C2H5(5)=C4H9(15) 3.980e+03 2.440 5.370

30.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.69
S298 (cal/mol*K) = 24.18
G298 (kcal/mol) = -49.90

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H8(16), C2H4(8); C4H8(16), C2H4(8); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C4H8(16)=C2H4(8)+C2H4(8) 1.000e+13 0.000 0.000

31.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_2H_2H] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -18.56
S298 (cal/mol*K) = -41.58
G298 (kcal/mol) = -6.17

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C1CCC1(17); C2H4(8), C1CCC1(17); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_2H_2H] ! Multiplied by reaction path degeneracy 8 C2H4(8)+C2H4(8)=C1CCC1(17) 5.536e+11 0.000 43.720

33.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.2	+7.2	+7.2

Arrhenius(A=(431291,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -107.47
S298 (cal/mol*K) = -35.78
G298 (kcal/mol) = -96.81

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C3H7(14); C2H5(5), C3H7(14); ! Estimated using an average for rate rule [carbene;R_H] ! Multiplied by reaction path degeneracy 6 CH2(2)+C2H5(5)=C3H7(14) 4.313e+11 0.444 -1.216

35.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(1.80132e+07,'m^3/(mol*s)'), n=0.104375, Ea=(-0.173244,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C_methyl] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -38.99
G298 (kcal/mol) = -77.20

! Template reaction: R_Recombination ! Flux pairs: C2H4(9), C3H7(14); CH3(4), C3H7(14); ! Estimated using an average for rate rule [Y_rad;C_methyl] ! Multiplied by reaction path degeneracy 2 C2H4(9)+CH3(4)=C3H7(14) 1.801e+13 0.104 -0.041

36.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -88.94

! Template reaction: R_Recombination ! Flux pairs: C3H6(20), C3H7(14); H(6), C3H7(14); ! Estimated using an average for rate rule [Y_rad;H_rad] C3H6(20)+H(6)=C3H7(14) 1.142e+13 0.062 -0.244

37.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.3	+8.3

Arrhenius(A=(2e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;H_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -29.46
G298 (kcal/mol) = -92.32

! Template reaction: R_Recombination ! Flux pairs: C3H6(21), C3H7(14); H(6), C3H7(14); ! Exact match found for rate rule [C_rad/H2/Cs;H_rad] ! Multiplied by reaction path degeneracy 2 C3H6(21)+H(6)=C3H7(14) 2.000e+14 0.000 0.000

38.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.4	+4.9	+5.9

Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H7(14), CCC(10); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C3H7(14)+ethane(1)=CCC(10)+C2H5(5) 1.926e-05 5.280 7.780

40.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;CH2_triplet] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = -11.02

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); CCC(10), C3H7(14); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;CH2_triplet] ! Multiplied by reaction path degeneracy 6 CH2(7)+CCC(10)=C3H7(14)+CH3(4) 1.866e-04 4.870 3.500

41.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.7	+2.6	+4.0	+4.9

Arrhenius(A=(2.244e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_methyl] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = -3.75

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H7(14), C3H6(21); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 3 C3H7(14)+CH3(4)=C3H6(21)+C(3) 2.244e-05 4.990 8.000

42.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")

H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -76.38

! Template reaction: R_Recombination ! Flux pairs: CH3(4), CCCC(11); C3H7(14), CCCC(11); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] C3H7(14)+CH3(4)=CCCC(11) 3.370e+13 0.000 0.000

44.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -61.44

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C3H7(14), CCC(10); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C2H5(5)=C2H4(8)+CCC(10) 6.900e+13 -0.350 0.000

45.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+3.7	+5.2	+6.2

Arrhenius(A=(3.852e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -0.82

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H6(21), C3H7(14); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 12 C3H6(21)+ethane(1)=C3H7(14)+C2H5(5) 3.852e-05 5.280 7.780

46.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), CCCCC(22); C3H7(14), CCCCC(22); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C3H7(14)+C2H5(5)=CCCCC(22) 1.150e+13 0.000 0.000

47.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.6	+4.3	+5.2

Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 3.71
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = 4.57

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C3H7(14), CCC(10); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C(3)=CCC(10)+CH3(4) 8.640e-02 4.140 12.560

49.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+5.7	+6.7	+7.4

Arrhenius(A=(3090,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;H_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = 5.85
G298 (kcal/mol) = -4.85

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H7(14), C3H6(21); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 3 C3H7(14)+H(6)=C3H6(21)+H2(12) 3.090e+03 3.240 7.100

50.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cs]""")

H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -32.21
G298 (kcal/mol) = -91.50

! Template reaction: R_Recombination ! Flux pairs: H(6), CCC(10); C3H7(14), CCC(10); ! Exact match found for rate rule [H_rad;C_rad/H2/Cs] C3H7(14)+H(6)=CCC(10) 1.000e+14 0.000 0.000

51.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -62.42
S298 (cal/mol*K) = -11.91
G298 (kcal/mol) = -58.87

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C2H5(5)=C3H7(14)+C2H4(8) 1.668e+13 -0.192 -0.001

52.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = -62.26

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C2H5(5), C2H4(8); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(21)+C2H5(5)=C3H7(14)+C2H4(8) 1.380e+14 -0.350 0.000

53.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.0	+5.1	+5.8

Arrhenius(A=(4.48919e-10,'m^3/(mol*s)'), n=4.71, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;Cd_Cd\H2_pri_rad] + [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -10.29

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); CCC(10), C3H7(14); ! Estimated using average of templates [C/H3/Cs;Cd_Cd\H2_pri_rad] + [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 6 CCC(10)+C2H3(13)=C3H7(14)+C2H4(8) 4.489e-04 4.710 3.500

54.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.7	+4.6	+5.1

H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -12.36

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H11(23); C3H7(14), C5H11(23); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C2H4(8)=C5H11(23) 3.980e+03 2.440 5.370

55.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+2.6	+4.1	+4.9

Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 3.11
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = 5.67

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C3H7(14), CCC(10); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C3H7(14)+H2(12)=CCC(10)+H(6) 3.840e-03 4.340 9.000

56.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -64.95

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H7(14), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H7(14)=CCC(10)+C3H6(18) 2.900e+12 0.000 0.000

57.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.5	+3.9	+4.8

Arrhenius(A=(0.00276,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = 0.82

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C3H7(14), CCC(10); ! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C3H7(14)=CCC(10)+C3H6(21) 2.760e-03 4.340 9.200

58.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), CCCCCC(24); C3H7(14), CCCCCC(24); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C3H7(14)+C3H7(14)=CCCCCC(24) 1.150e+13 0.000 0.000

60.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -27.43
G298 (kcal/mol) = -103.03

! Template reaction: R_Recombination ! Flux pairs: C2H2(26), C2H3(13); H(6), C2H3(13); ! Estimated using an average for rate rule [Y_rad;H_rad] ! Multiplied by reaction path degeneracy 2 C2H2(26)+H(6)=C2H3(13) 2.284e+13 0.062 -0.244

62.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+6.2	+6.8	+7.2

Arrhenius(A=(115.35,'m^3/(mol*s)'), n=1.705, Ea=(19.1209,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 0.43
S298 (cal/mol*K) = 3.88
G298 (kcal/mol) = -0.73

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C2H4(8), C2H3(13); ! Estimated using template [Cd_pri;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet] ! Multiplied by reaction path degeneracy 4 CH2(7)+C2H4(8)=CH3(4)+C2H3(13) 1.153e+08 1.705 4.570

63.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.2	+2.1	+3.6	+4.5

Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=1.87, Ea=(71.7702,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;C_methyl] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 6.39
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = 6.95

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C2H3(13), C2H2(26); ! Exact match found for rate rule [X_H;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(4)+C2H3(13)=C2H2(26)+C(3) 1.620e+06 1.870 17.153

66.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.8	+6.0	+6.8

Arrhenius(A=(1.53087e-09,'m^3/(mol*s)'), n=4.9, Ea=(21.171,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = -11.52

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C2H2(26), C2H3(13); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 12 C2H2(26)+ethane(1)=C2H5(5)+C2H3(13) 1.531e-03 4.900 5.060

67.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad]""")

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C4H8(27); C2H3(13), C4H8(27); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C2H5(5)+C2H3(13)=C4H8(27) 2.063e+13 0.097 -0.140

69.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.6	+4.1	+5.4	+6.1

Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(58.3505,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;H_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = 3.83
G298 (kcal/mol) = 5.85

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C2H3(13), C2H2(26); ! Exact match found for rate rule [X_H;H_rad] ! Multiplied by reaction path degeneracy 2 H(6)+C2H3(13)=C2H2(26)+H2(12) 4.800e+08 1.500 13.946

70.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -7.42
G298 (kcal/mol) = -72.96

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C2H3(13); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H2(26)+C2H5(5)=C2H4(8)+C2H3(13) 3.336e+13 -0.192 -0.001

72.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -13.38
G298 (kcal/mol) = -62.77

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C2H3(13)=C#C(25)+CCC(10) 2.277e+06 1.870 -1.110

74.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.6	+4.7	+5.4

Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -2.11
G298 (kcal/mol) = -9.47

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C2H3(13), C2H4(8); ! Exact match found for rate rule [C/H3/Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C2H3(13)=C2H4(8)+C3H6(21) 5.400e-04 4.550 3.500

75.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.4	+5.5	+6.3

Arrhenius(A=(3.732e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = -11.52

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C2H2(26), C2H3(13); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 12 CCC(10)+C2H2(26)=C3H7(14)+C2H3(13) 3.732e-04 4.870 3.500

76.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C5H10(29); C2H3(13), C5H10(29); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C3H7(14)+C2H3(13)=C5H10(29) 2.063e+13 0.097 -0.140

78.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+3.5	+5.1	+6.1

Arrhenius(A=(0.0156041,'m^3/(mol*s)'), n=2.88146, Ea=(63.1053,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 4.13
G298 (kcal/mol) = -1.23

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C2H4(8), C2H3(13); ! Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 8 C2H4(8)+C2H2(26)=C2H3(13)+C2H3(13) 1.560e+04 2.881 15.083

80.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.3	+8.3

Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Ct_rad/Ct;H_rad]""")

H298 (kcal/mol) = -132.70
S298 (cal/mol*K) = -30.91
G298 (kcal/mol) = -123.49

! Template reaction: R_Recombination ! Flux pairs: C2H(31), C#C(25); H(6), C#C(25); ! Exact match found for rate rule [Ct_rad/Ct;H_rad] H(6)+C2H(31)=C#C(25) 1.810e+14 0.000 0.000

81.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.2	+7.4	+7.6

Arrhenius(A=(340,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -76.42
S298 (cal/mol*K) = -8.85
G298 (kcal/mol) = -73.78

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C2H3(13), C#C(25); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C2H3(13)=C#C(25)+CH3(4) 3.400e+08 1.500 -0.890

82.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.1	+6.2	+6.2

Arrhenius(A=(1.812e+12,'cm^3/(mol*s)','*|/',10), n=0, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -27.89
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = -27.42

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C2H(31), C#C(25); ! Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C(3)+C2H(31)=C#C(25)+CH3(4) 1.812e+12 0.000 0.500

84.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -63.59

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C2H3(13)=C#C(25)+C2H5(5) 2.589e+11 0.321 1.090

85.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C2H(31), C#C(25); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C2H(31)+ethane(1)=C#C(25)+C2H5(5) 3.612e+12 0.000 0.000

86.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.4

Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.41, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -13.67

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C4H7(33); C#C(25), C4H7(33); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C#C(25)+C2H5(5)=C4H7(33) 1.360e+04 2.410 6.200

87.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.6	+6.7	+6.8

Arrhenius(A=(1.08e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -28.49
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -26.32

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C2H(31), C#C(25); ! Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 H2(12)+C2H(31)=C#C(25)+H(6) 1.080e+13 0.000 2.170

88.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.60
S298 (cal/mol*K) = 22.08
G298 (kcal/mol) = -48.18

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H6(34), C2H4(8); C4H6(34), C#C(25); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C4H6(34)=C#C(25)+C2H4(8) 1.000e+13 0.000 0.000

89.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -64.10
S298 (cal/mol*K) = -13.10
G298 (kcal/mol) = -60.20

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C2H3(13)=C#C(25)+C3H7(14) 1.295e+11 0.321 1.090

90.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.8	+7.0

Arrhenius(A=(4.55368,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -63.59

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C2H3(13)=C#C(25)+C3H7(14) 4.554e+06 1.870 -1.110

91.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C2H(31), C#C(25); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 CCC(10)+C2H(31)=C#C(25)+C3H7(14) 1.866e-04 4.870 3.500

92.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.4

H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -13.67

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C5H9(35); C#C(25), C5H9(35); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C#C(25)+C3H7(14)=C5H9(35) 1.360e+04 2.410 6.200

93.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -8.60
G298 (kcal/mol) = -74.29

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C2H3(13); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H2(26)+C2H3(13)=C#C(25)+C2H3(13) 2.589e+11 0.321 1.090

94.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.0	+5.8	+6.2

Arrhenius(A=(194.324,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = 0.66
G298 (kcal/mol) = -21.70

! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C2H(31), C#C(25); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C2H4(8)+C2H(31)=C#C(25)+C2H3(13) 1.943e+08 1.441 7.541

95.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.6	+5.1	+5.4

Arrhenius(A=(251000,'cm^3/(mol*s)'), n=1.9, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -40.30
S298 (cal/mol*K) = -35.26
G298 (kcal/mol) = -29.79

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C4H5(36); C#C(25), C4H5(36); ! Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C#C(25)+C2H3(13)=C4H5(36) 2.510e+05 1.900 2.110

96.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -36.55
S298 (cal/mol*K) = 26.66
G298 (kcal/mol) = -44.50

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H4(37), C#C(25); C4H4(37), C#C(25); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C4H4(37)=C#C(25)+C#C(25) 1.000e+13 0.000 0.000

98.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.1

Arrhenius(A=(287528,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -99.50

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C3H5(32); C2H3(13), C3H5(32); ! Estimated using an average for rate rule [carbene;R_H] ! Multiplied by reaction path degeneracy 4 CH2(2)+C2H3(13)=C3H5(32) 2.875e+11 0.444 -1.216

100.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.7	+4.9	+7.8	+9.3

Arrhenius(A=(1.53e+10,'s^-1'), n=0.97, Ea=(157.737,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -22.06

! Template reaction: intra_H_migration ! Flux pairs: C3H5(32), C3H5(40); ! Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C3H5(32)=C3H5(40) 1.530e+10 0.970 37.700

101.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

H298 (kcal/mol) = -101.86
S298 (cal/mol*K) = -37.80
G298 (kcal/mol) = -90.60

! Template reaction: R_Recombination ! Flux pairs: C2H2(26), C3H5(32); CH3(4), C3H5(32); ! Estimated using an average for rate rule [Y_rad;C_methyl] ! Multiplied by reaction path degeneracy 2 C2H2(26)+CH3(4)=C3H5(32) 1.801e+13 0.104 -0.041

102.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;H_rad]""")

H298 (kcal/mol) = -81.60
S298 (cal/mol*K) = -28.21
G298 (kcal/mol) = -73.19

! Template reaction: R_Recombination ! Flux pairs: C3H4(41), C3H5(32); H(6), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;H_rad] H(6)+C3H4(41)=C3H5(32) 2.920e+13 0.180 0.124

103.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29

! Template reaction: R_Recombination ! Flux pairs: C3H4(42), C3H5(32); H(6), C3H5(32); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C3H4(42)=C3H5(32) 1.142e+13 0.062 -0.244

106.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+5.7	+6.1	+6.5

Arrhenius(A=(0.00379473,'m^3/(mol*s)'), n=2.695, Ea=(0.18828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H\Cs_pri_rad] + [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -0.43
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -0.10

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), CH2(7); C3H5(32), C3H6(18); ! Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H\Cs_pri_rad] + [CH3_rad_H;Y_rad] for rate rule ! [CH3_rad_H;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 CH3(4)+C3H5(32)=CH2(7)+C3H6(18) 3.795e+03 2.695 0.045

107.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.9	+5.0	+5.7

Arrhenius(A=(8.86524e-09,'m^3/(mol*s)'), n=4.34, Ea=(20.2924,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_methyl] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -23.21
S298 (cal/mol*K) = -1.10
G298 (kcal/mol) = -22.88

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H5(32), C3H4(41); ! Estimated using an average for rate rule [C/H3/OneDe;C_methyl] ! Multiplied by reaction path degeneracy 3 CH3(4)+C3H5(32)=C(3)+C3H4(41) 8.865e-03 4.340 4.850

108.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.9	+2.1	+3.6	+4.4

Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(65.7871,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;C_methyl]""")

H298 (kcal/mol) = 4.19
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 4.22

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H5(32), C3H4(42); ! Exact match found for rate rule [X_H;C_methyl] CH3(4)+C3H5(32)=C(3)+C3H4(42) 8.100e+05 1.870 15.724

109.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.81e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [C_methyl;Cd_pri_rad]""")

H298 (kcal/mol) = -101.86
S298 (cal/mol*K) = -40.55
G298 (kcal/mol) = -89.78

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C4H8(43); C3H5(32), C4H8(43); ! Exact match found for rate rule [C_methyl;Cd_pri_rad] CH3(4)+C3H5(32)=C4H8(43) 7.230e+13 0.000 0.000

112.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+3.0	+4.1	+4.9

Arrhenius(A=(6.33108e-10,'m^3/(mol*s)'), n=4.436, Ea=(21.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/OneDe;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = -18.31

! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C3H5(32), C3H4(41); ! Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/OneDe;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C3H5(32)=C3H4(41)+ethane(1) 6.331e-04 4.436 5.225

113.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.5	+5.7	+6.5

Arrhenius(A=(7.65434e-10,'m^3/(mol*s)'), n=4.9, Ea=(21.171,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H4(42), C3H5(32); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+ethane(1)=C2H5(5)+C3H5(32) 7.654e-04 4.900 5.060

114.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H10(44); C3H5(32), C5H10(44); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C2H5(5)+C3H5(32)=C5H10(44) 2.063e+13 0.097 -0.140

117.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+6.0	+7.0	+7.6

Arrhenius(A=(3.74013e-07,'m^3/(mol*s)'), n=4.34, Ea=(11.506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;H_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -22.61
S298 (cal/mol*K) = 4.61
G298 (kcal/mol) = -23.98

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H5(32), C3H4(41); ! Estimated using an average for rate rule [C/H3/OneDe;H_rad] ! Multiplied by reaction path degeneracy 3 H(6)+C3H5(32)=H2(12)+C3H4(41) 3.740e-01 4.340 2.750

118.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+4.1	+5.3	+6.0

Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(52.3674,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;H_rad]""")

H298 (kcal/mol) = 4.79
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 3.12

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H5(32), C3H4(42); ! Exact match found for rate rule [X_H;H_rad] H(6)+C3H5(32)=H2(12)+C3H4(42) 2.400e+08 1.500 12.516

120.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -45.57
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = -43.13

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(32); C2H5(5), C2H4(8); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C3H4(41)=C2H4(8)+C3H5(32) 6.870e+13 -0.350 -0.130

122.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+5.3	+5.8	+6.2

Arrhenius(A=(28600,'cm^3/(mol*s)'), n=2.41, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -35.25
S298 (cal/mol*K) = -32.05
G298 (kcal/mol) = -25.70

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H9(45); C3H5(32), C5H9(45); ! Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C3H5(32)=C5H9(45) 2.860e+04 2.410 1.800

124.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")

H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -65.27

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H5(32), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C3H7(14)+C3H5(32)=CCC(10)+C#CC(38) 1.138e+06 1.870 -1.110

126.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.6	+5.6	+6.3

Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -10.29

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C3H5(32)=C3H6(18)+C3H6(21) 2.124e-02 4.340 3.400

127.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+3.0	+4.1	+4.9

Arrhenius(A=(6.33108e-10,'m^3/(mol*s)'), n=4.436, Ea=(21.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = -18.31

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C3H5(32), C3H4(41); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C3H5(32)=CCC(10)+C3H4(41) 6.331e-04 4.436 5.225

128.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H4(42), C3H5(32); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 CCC(10)+C3H4(42)=C3H7(14)+C3H5(32) 1.866e-04 4.870 3.500

129.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H12(46); C3H5(32), C6H12(46); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C3H7(14)+C3H5(32)=C6H12(46) 2.063e+13 0.097 -0.140

132.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+3.2	+4.8	+5.8

Arrhenius(A=(0.00780203,'m^3/(mol*s)'), n=2.88146, Ea=(63.1053,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C3H6(18), C3H5(32); ! Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 4 C2H2(26)+C3H6(18)=C3H5(32)+C2H3(13) 7.802e+03 2.881 15.083

133.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.3	+5.2	+5.8

Arrhenius(A=(2.27125e-09,'m^3/(mol*s)'), n=4.445, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;Cd_Cd\H2_pri_rad] + [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -29.60
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = -28.60

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C3H5(32), C3H4(41); ! Estimated using average of templates [C_pri;Cd_Cd\H2_pri_rad] + [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C2H3(13)=C2H4(8)+C3H4(41) 2.271e-03 4.445 1.900

134.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.9	+4.7	+5.3

Arrhenius(A=(2.9508e-08,'m^3/(mol*s)'), n=3.92667, Ea=(6.95939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H2_pri_rad]""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -1.50

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C3H5(32), C3H4(42); ! Estimated using an average for rate rule [X_H;Cd_Cd\H2_pri_rad] C3H5(32)+C2H3(13)=C2H4(8)+C3H4(42) 2.951e-02 3.927 1.663

135.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]""")

H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -45.24
G298 (kcal/mol) = -103.67

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H8(47); C3H5(32), C5H8(47); ! Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad] C3H5(32)+C2H3(13)=C5H8(47) 7.230e+13 0.000 0.000

136.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.25
S298 (cal/mol*K) = -9.38
G298 (kcal/mol) = -44.46

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(32); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C2H3(13)=C#C(25)+C3H5(32) 2.277e+06 1.870 -1.110

137.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.7	+5.5	+5.9

Arrhenius(A=(97.162,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -20.87

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C3H6(18), C3H5(32); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C2H(31)=C#C(25)+C3H5(32) 9.716e+07 1.441 7.541

138.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.6	+5.1	+5.4

H298 (kcal/mol) = -40.30
S298 (cal/mol*K) = -35.26
G298 (kcal/mol) = -29.79

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C5H7(48); C3H5(32), C5H7(48); ! Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C#C(25)+C3H5(32)=C5H7(48) 2.510e+05 1.900 2.110

140.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.9	+5.7	+6.3

Arrhenius(A=(9.55296e-09,'m^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -29.60
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -29.42

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H5(32), C3H6(18); ! Estimated using template [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H5(32)=C3H6(18)+C3H4(41) 9.553e-03 4.340 0.300

141.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.2	+6.3	+6.4

Arrhenius(A=(1e-06,'m^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs_pri_rad]""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(42); C3H5(32), C3H6(18); ! Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs_pri_rad] C3H5(32)+C3H5(32)=C3H6(18)+C3H4(42) 1.000e+00 3.520 -7.480

142.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]""")

H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -46.62
G298 (kcal/mol) = -103.26

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H10(49); C3H5(32), C6H10(49); ! Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad] C3H5(32)+C3H5(32)=C6H10(49) 7.230e+13 0.000 0.000

144.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.6	+4.4	+6.8	+8.1

Arrhenius(A=(6.6e+07,'s^-1'), n=1.08, Ea=(30.4,'kcal/mol','+|-',1), T0=(1,'K'), comment="""Matched reaction 15 C_CCCJ <=> cyclobutyl in Intra_R_Add_Endocyclic/training""")

H298 (kcal/mol) = 2.39
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = 3.89

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C4H7(28), C4H7(51); ! Matched reaction 15 C_CCCJ <=> cyclobutyl in Intra_R_Add_Endocyclic/training C4H7(28)=C4H7(51) 6.600e+07 1.080 30.400

147.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.2	+5.1	+8.0	+9.5

Arrhenius(A=(2.304e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS;Cd_rad_out_double;Cs_H_out_2H] for rate rule [R3H_SS_Cs;Cd_rad_out_double;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -8.38

! Template reaction: intra_H_migration ! Flux pairs: C4H7(53), C4H7(28); ! Estimated using template [R3H_SS;Cd_rad_out_double;Cs_H_out_2H] for rate rule [R3H_SS_Cs;Cd_rad_out_double;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C4H7(53)=C4H7(28) 2.304e+09 1.240 36.300

148.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+6.4	+8.2	+9.2

Arrhenius(A=(6.64506e+06,'s^-1'), n=1.41222, Ea=(89.2192,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Y_rad_out;Cs_H_out_2H] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70

! Template reaction: intra_H_migration ! Flux pairs: C4H7(33), C4H7(28); ! Estimated using template [R4H_RSS;Y_rad_out;Cs_H_out_2H] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C4H7(33)=C4H7(28) 6.645e+06 1.412 21.324

149.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.76856e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;Y_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -41.50
G298 (kcal/mol) = -87.96

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C4H7(28); C2H4(9), C4H7(28); ! Estimated using an average for rate rule [Cd_pri_rad;Y_rad] ! Multiplied by reaction path degeneracy 2 C2H4(9)+C2H3(13)=C4H7(28) 7.769e+13 0.000 0.000

150.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -72.19
S298 (cal/mol*K) = -17.90
G298 (kcal/mol) = -66.85

! Template reaction: R_Recombination ! Flux pairs: C4H6(54), C4H7(28); H(6), C4H7(28); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C4H6(54)=C4H7(28) 1.142e+13 0.062 -0.244

151.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;H_rad] for rate rule [Cd_rad/NonDe;H_rad]""")

H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29

! Template reaction: R_Recombination ! Flux pairs: C4H6(55), C4H7(28); H(6), C4H7(28); ! Estimated using template [Cd_rad;H_rad] for rate rule [Cd_rad/NonDe;H_rad] H(6)+C4H6(55)=C4H7(28) 3.479e+13 0.000 0.000

152.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.1	+8.1	+8.1

Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;H_rad]""")

H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -28.81
G298 (kcal/mol) = -102.61

! Template reaction: R_Recombination ! Flux pairs: C4H6(34), C4H7(28); H(6), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;H_rad] H(6)+C4H6(34)=C4H7(28) 1.210e+14 0.000 0.000

153.

⇔

1,2-Birad_to_alkene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.1	+8.1	+8.1

Arrhenius(A=(1.262e+08,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Y_12_10] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -10.23
G298 (kcal/mol) = -62.14

! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: C4H7(56), C4H7(28); ! Exact match found for rate rule [Y_12_10] ! Multiplied by reaction path degeneracy 2 C4H7(56)=C4H7(28) 1.262e+08 0.000 0.000

154.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -65.31

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C2H5(5)=C4H7(28)+ethane(1) 5.800e+12 0.000 0.000

155.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -11.61
G298 (kcal/mol) = -61.73

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H8(57)=C4H7(28)+ethane(1) 6.900e+13 -0.350 0.000

156.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.4	+4.9	+5.9

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H7(28), C4H8(27); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C4H7(28)+ethane(1)=C4H8(27)+C2H5(5) 1.926e-05 5.280 7.780

158.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.9	+6.9	+6.9

Arrhenius(A=(7.24e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -77.51
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = -76.32

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(16), C4H7(28); ! Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 CH2(7)+C4H8(16)=C4H7(28)+CH3(4) 7.240e+12 0.000 0.000

159.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

H298 (kcal/mol) = -74.86
S298 (cal/mol*K) = -7.08
G298 (kcal/mol) = -72.75

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(57), C4H7(28); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 CH2(7)+C4H8(57)=C4H7(28)+CH3(4) 9.030e+13 0.000 0.000

160.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.9	+6.7	+7.2

Arrhenius(A=(2850,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs;CH2_triplet] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 3.15
G298 (kcal/mol) = -10.61

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C4H8(27), C4H7(28); ! Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs;CH2_triplet] ! Multiplied by reaction path degeneracy 3 CH2(7)+C4H8(27)=C4H7(28)+CH3(4) 2.850e+03 3.050 3.123

161.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.0	+3.1	+4.5	+5.4

Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")

H298 (kcal/mol) = 4.19
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 4.22

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H7(28), C4H6(55); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] C4H7(28)+CH3(4)=C(3)+C4H6(55) 9.150e-03 4.340 8.400

162.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.1	+5.3	+6.1

Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -6.39
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = -6.54

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H6(34), C4H7(28); ! Estimated using template [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C(3)+C4H6(34)=C4H7(28)+CH3(4) 2.236e-02 4.340 5.700

163.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.7	+4.6	+5.2

Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2.41, Ea=(29.7482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH]""")

H298 (kcal/mol) = -22.42
S298 (cal/mol*K) = -34.23
G298 (kcal/mol) = -12.22

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(58); C4H7(28), C5H10(58); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH] C4H7(28)+CH3(4)=C5H10(58) 1.000e+04 2.410 7.110

164.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.4	+5.2	+5.7

Arrhenius(A=(21000,'cm^3/(mol*s)'), n=2.41, Ea=(22.2589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-HHH]""")

H298 (kcal/mol) = -23.63
S298 (cal/mol*K) = -30.36
G298 (kcal/mol) = -14.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(59); C4H7(28), C5H10(59); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-HHH] C4H7(28)+CH3(4)=C5H10(59) 2.100e+04 2.410 5.320

165.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")

H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = -76.79

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C5H10(29); C4H7(28), C5H10(29); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] C4H7(28)+CH3(4)=C5H10(29) 3.370e+13 0.000 0.000

167.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -10.82
G298 (kcal/mol) = -61.85

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C4H7(28), C4H8(27); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H7(28)+C2H5(5)=C2H4(8)+C4H8(27) 6.900e+13 -0.350 0.000

168.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.2	+7.3	+7.4

Arrhenius(A=(945354,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -66.13

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C4H8(16)+C2H4(9)=C4H7(28)+C2H5(5) 9.454e+11 0.419 0.065

169.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = -62.56

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H4(9)+C4H8(57)=C4H7(28)+C2H5(5) 3.336e+13 -0.192 -0.001

170.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs;Cd_Cd\H2_rad/Cs] for rate rule [C/H3/Cs\H3;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(55), C4H7(28); ! Estimated using template [C/H3/Cs;Cd_Cd\H2_rad/Cs] for rate rule [C/H3/Cs\H3;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 6 C4H6(55)+ethane(1)=C4H7(28)+C2H5(5) 1.866e-04 4.870 3.500

171.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.9	+5.9	+6.6

Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(34), C4H7(28); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H6(34)+ethane(1)=C4H7(28)+C2H5(5) 4.248e-02 4.340 3.400

172.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -20.25
S298 (cal/mol*K) = -38.31
G298 (kcal/mol) = -8.83

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(60); C4H7(28), C6H12(60); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C4H7(28)+C2H5(5)=C6H12(60) 1.020e+03 2.410 6.540

173.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.5	+4.3	+4.8

Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")

H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.44
G298 (kcal/mol) = -12.00

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(61); C4H7(28), C6H12(61); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C4H7(28)+C2H5(5)=C6H12(61) 2.130e+03 2.410 4.750

174.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.45
G298 (kcal/mol) = -74.21

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C6H12(62); C4H7(28), C6H12(62); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C4H7(28)+C2H5(5)=C6H12(62) 1.150e+13 0.000 0.000

175.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.7	+6.6	+6.6

Arrhenius(A=(4.6e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -71.55
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = -69.88

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+CH3(4)=C4H7(28)+C(3) 4.600e+13 -0.320 0.000

176.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.8	+6.7	+6.6

Arrhenius(A=(6.57e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -68.90
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = -66.31

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_methyl;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 CH3(4)+C4H8(57)=C4H7(28)+C(3) 6.570e+14 -0.680 0.000

177.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.7	+2.6	+4.0	+4.9

H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = -4.16

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H8(27), C4H7(28); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 3 C4H8(27)+CH3(4)=C4H7(28)+C(3) 2.244e-05 4.990 8.000

179.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+5.2	+6.5	+7.2

Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")

H298 (kcal/mol) = 4.79
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 3.12

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H7(28), C4H6(55); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] C4H7(28)+H(6)=H2(12)+C4H6(55) 3.860e-01 4.340 6.300

180.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+5.5	+6.0	+6.3

Arrhenius(A=(0.00013755,'m^3/(mol*s)'), n=3.04, Ea=(-5.1254,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;Cd_Cd\H\Cs_pri_rad] + [H2;Cd_pri_rad] for rate rule [H2;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.99
S298 (cal/mol*K) = -5.20
G298 (kcal/mol) = -5.44

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H6(34), C4H7(28); ! Estimated using average of templates [X_H;Cd_Cd\H\Cs_pri_rad] + [H2;Cd_pri_rad] for rate rule [H2;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 H2(12)+C4H6(34)=C4H7(28)+H(6) 1.375e+02 3.040 -1.225

181.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.7	+7.1	+7.4

Arrhenius(A=(1.17e+08,'cm^3/(mol*s)'), n=1.68, Ea=(8.49352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;HJ]""")

H298 (kcal/mol) = -33.26
S298 (cal/mol*K) = -23.69
G298 (kcal/mol) = -26.20

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(16); C4H7(28), C4H8(16); ! Exact match found for rate rule [Cds-CsH_Cds-HH;HJ] C4H7(28)+H(6)=C4H8(16) 1.170e+08 1.680 2.030

182.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+7.1	+7.4	+7.6

Arrhenius(A=(3.36e+08,'cm^3/(mol*s)'), n=1.56, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), comment="""Cds-HH_Cds-CsH;HJ from training reaction 10 Exact match found for rate rule [Cds-HH_Cds-CsH;HJ]""")

H298 (kcal/mol) = -35.91
S298 (cal/mol*K) = -20.60
G298 (kcal/mol) = -29.77

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(57); C4H7(28), C4H8(57); ! Cds-HH_Cds-CsH;HJ from training reaction 10 ! Exact match found for rate rule [Cds-HH_Cds-CsH;HJ] C4H7(28)+H(6)=C4H8(57) 3.360e+08 1.560 0.600

183.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cs]""")

H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -30.83
G298 (kcal/mol) = -91.91

! Template reaction: R_Recombination ! Flux pairs: H(6), C4H8(27); C4H7(28), C4H8(27); ! Exact match found for rate rule [H_rad;C_rad/H2/Cs] C4H7(28)+H(6)=C4H8(27) 1.000e+14 0.000 0.000

184.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = -75.60

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(28); C4H8(16), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C2H3(13)=C4H7(28)+C2H4(8) 4.840e+12 0.000 0.000

185.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -10.96
G298 (kcal/mol) = -72.03

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(28); C4H8(57), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C2H3(13)=C4H7(28)+C2H4(8) 4.560e+14 -0.700 0.000

186.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -36.16
S298 (cal/mol*K) = 2.11
G298 (kcal/mol) = -36.79

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(28); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(54)=C4H7(28)+C2H4(8) 1.668e+13 -0.192 -0.001

187.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -72.55

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(28); C2H5(5), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(34)=C4H7(28)+C2H4(8) 4.560e+14 -0.700 0.000

188.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.6	+4.7	+5.4

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -0.73
G298 (kcal/mol) = -9.88

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H8(27), C4H7(28); ! Exact match found for rate rule [C/H3/Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C2H3(13)=C4H7(28)+C2H4(8) 5.400e-04 4.550 3.500

189.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.7	+4.6	+5.1

H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -12.36

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C6H11(63); C4H7(28), C6H11(63); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C2H4(8)=C6H11(63) 3.980e+03 2.440 5.370

190.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.81
S298 (cal/mol*K) = 23.62
G298 (kcal/mol) = -49.85

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(64), C2H4(8); C6H11(64), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H11(64)=C4H7(28)+C2H4(8) 1.000e+13 0.000 0.000

191.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -44.82
S298 (cal/mol*K) = 27.49
G298 (kcal/mol) = -53.02

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(65), C2H4(8); C6H11(65), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H11(65)=C4H7(28)+C2H4(8) 2.000e+13 0.000 0.000

192.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.2	-3.6	-0.5	+1.1

Arrhenius(A=(8.304e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd_2H] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -18.03
S298 (cal/mol*K) = -42.44
G298 (kcal/mol) = -5.38

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C6H11(66); C4H7(28), C6H11(66); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 12 C4H7(28)+C2H4(8)=C6H11(66) 8.304e+11 0.000 43.720

193.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.448e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -70.95
S298 (cal/mol*K) = 0.09
G298 (kcal/mol) = -70.98

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(16), C4H7(28); ! Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C4H8(16)+H(6)=C4H7(28)+H2(12) 1.448e+13 0.000 0.000

194.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2.166e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -3.00
G298 (kcal/mol) = -67.41

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(57), C4H7(28); ! Exact match found for rate rule [H_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 H(6)+C4H8(57)=C4H7(28)+H2(12) 2.166e+13 0.000 0.000

195.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+5.7	+6.7	+7.4

H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = 7.23
G298 (kcal/mol) = -5.26

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H8(27), C4H7(28); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 3 C4H8(27)+H(6)=C4H7(28)+H2(12) 3.090e+03 3.240 7.100

196.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -15.21
G298 (kcal/mol) = -67.27

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(28)=CCC(10)+C4H6(30) 2.900e+12 0.000 0.000

197.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -65.36

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C4H7(28), C4H8(27); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(28)=C4H8(27)+C3H6(18) 2.900e+12 0.000 0.000

198.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -62.74

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H6(20)=C3H7(14)+C4H7(28) 4.727e+11 0.419 0.065

199.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -62.54
S298 (cal/mol*K) = -11.33
G298 (kcal/mol) = -59.17

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H8(57)=C3H7(14)+C4H7(28) 1.668e+13 -0.192 -0.001

200.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.16e+13,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -66.13

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C4H8(16)+C3H6(21)=C3H7(14)+C4H7(28) 1.160e+13 0.000 0.000

201.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = -62.56

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(21)+C4H8(57)=C3H7(14)+C4H7(28) 1.380e+14 -0.350 0.000

202.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+2.8	+4.2	+5.1

Arrhenius(A=(0.00552,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C4H8(27), C4H7(28); ! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C4H8(27)+C3H6(21)=C3H7(14)+C4H7(28) 5.520e-03 4.340 9.200

203.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 8.79

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C4H7(28), C4H6(55); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H7(14)+C4H7(28)=CCC(10)+C4H6(55) 1.280e-03 4.340 9.700

204.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C4H6(34), C4H7(28); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 CCC(10)+C4H6(34)=C3H7(14)+C4H7(28) 1.866e-04 4.870 3.500

205.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -20.25
S298 (cal/mol*K) = -38.31
G298 (kcal/mol) = -8.83

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(67); C4H7(28), C7H14(67); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H7(14)+C4H7(28)=C7H14(67) 1.020e+03 2.410 6.540

206.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.5	+4.3	+4.8

Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")

H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.44
G298 (kcal/mol) = -12.00

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(68); C4H7(28), C7H14(68); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C3H7(14)+C4H7(28)=C7H14(68) 2.130e+03 2.410 4.750

207.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.45
G298 (kcal/mol) = -74.21

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C7H14(69); C4H7(28), C7H14(69); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C3H7(14)+C4H7(28)=C7H14(69) 1.150e+13 0.000 0.000

209.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = -63.18

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C4H7(28), C4H8(27); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C2H3(13)=C#C(25)+C4H8(27) 2.277e+06 1.870 -1.110

210.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.2	+7.3	+7.4

H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -76.83

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(28); C4H8(16), C2H3(13); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C4H8(16)+C2H2(26)=C4H7(28)+C2H3(13) 9.454e+11 0.419 0.065

211.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -73.26

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(28); C4H8(57), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H2(26)+C4H8(57)=C4H7(28)+C2H3(13) 3.336e+13 -0.192 -0.001

212.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.0	+3.4	+4.8	+5.6

Arrhenius(A=(0.00142848,'m^3/(mol*s)'), n=2.92848, Ea=(47.9901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C4H8(27), C4H7(28); ! Estimated using an average for rate rule [C/H3/Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C4H8(27)+C2H2(26)=C4H7(28)+C2H3(13) 1.428e+03 2.928 11.470

213.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_pri_rad]""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -1.50

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H7(28), C4H6(55); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_pri_rad] C4H7(28)+C2H3(13)=C2H4(8)+C4H6(55) 8.420e-01 3.500 9.670

214.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.3	+5.5	+6.2

Arrhenius(A=(0.037,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -0.82

! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C4H6(34), C4H7(28); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C2H4(8)+C4H6(34)=C4H7(28)+C2H3(13) 3.700e-02 4.340 6.100

215.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.4	+5.0	+5.4

Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")

H298 (kcal/mol) = -34.47
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -23.52

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(70); C4H7(28), C6H10(70); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C4H7(28)+C2H3(13)=C6H10(70) 6.870e+03 2.410 3.280

216.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.1	+5.6	+6.0

Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H]""")

H298 (kcal/mol) = -35.13
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -25.33

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(71); C4H7(28), C6H10(71); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H] C4H7(28)+C2H3(13)=C6H10(71) 1.440e+04 2.410 1.490

217.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs]""")

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -44.25
G298 (kcal/mol) = -87.14

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C6H10(72); C4H7(28), C6H10(72); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C4H7(28)+C2H3(13)=C6H10(72) 2.063e+13 0.097 -0.140

218.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -37.84
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = -38.12

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(28); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C2H3(13)=C#C(25)+C4H7(28) 1.295e+11 0.321 1.090

219.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -73.88

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(28); C2H3(13), C#C(25); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C2H3(13)=C#C(25)+C4H7(28) 6.447e+06 1.902 -1.131

220.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -31.58

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C4H8(27), C4H7(28); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C2H(31)=C#C(25)+C4H7(28) 1.806e+12 0.000 0.000

221.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.4

H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -13.67

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C6H9(73); C4H7(28), C6H9(73); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C#C(25)+C4H7(28)=C6H9(73) 1.360e+04 2.410 6.200

222.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.72
S298 (cal/mol*K) = 22.89
G298 (kcal/mol) = -48.55

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(74), C#C(25); C6H9(74), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(74)=C#C(25)+C4H7(28) 1.000e+13 0.000 0.000

223.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.38
S298 (cal/mol*K) = 26.76
G298 (kcal/mol) = -50.36

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(75), C#C(25); C6H9(75), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(75)=C#C(25)+C4H7(28) 1.000e+13 0.000 0.000

225.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")

H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -65.68

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C4H7(28), C4H8(27); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C4H7(28)+C3H5(32)=C4H8(27)+C#CC(38) 1.138e+06 1.870 -1.110

226.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -48.34
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -47.00

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(28); C4H8(16), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H4(41)=C4H7(28)+C3H5(32) 5.800e+12 0.000 -0.130

227.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -45.69
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = -43.43

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(28); C4H8(57), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C3H4(41)=C4H7(28)+C3H5(32) 6.870e+13 -0.350 -0.130

228.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+3.0	+4.1	+4.9

H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = -18.72

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C4H7(28), C4H8(27); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C4H7(28)+C3H5(32)=C4H8(27)+C3H4(41) 6.331e-04 4.436 5.225

229.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.3	+3.1	+4.5	+5.3

Arrhenius(A=(0.000714241,'m^3/(mol*s)'), n=2.92848, Ea=(47.9901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs;Y_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -8.38

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C4H8(27), C4H7(28); ! Estimated using an average for rate rule [C/H3/Cs;Y_rad] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C3H4(42)=C4H7(28)+C3H5(32) 7.142e+02 2.928 11.470

230.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(28), C4H6(55); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad] C4H7(28)+C3H5(32)=C3H6(18)+C4H6(55) 8.420e-01 3.500 9.670

231.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.0	+5.2	+5.9

Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(28), C4H6(34); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C3H5(32)=C3H6(18)+C4H6(34) 1.850e-02 4.340 6.100

232.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.4	+5.0	+5.4

Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")

H298 (kcal/mol) = -34.47
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -23.52

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(76); C4H7(28), C7H12(76); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C4H7(28)+C3H5(32)=C7H12(76) 6.870e+03 2.410 3.280

233.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.1	+5.6	+6.0

Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H]""")

H298 (kcal/mol) = -35.13
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -25.33

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(77); C4H7(28), C7H12(77); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H] C4H7(28)+C3H5(32)=C7H12(77) 1.440e+04 2.410 1.490

234.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C7H12(78); C4H7(28), C7H12(78); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C4H7(28)+C3H5(32)=C7H12(78) 2.063e+13 0.097 -0.140

235.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -13.84
G298 (kcal/mol) = -67.68

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(28)=C4H8(27)+C4H6(30) 2.900e+12 0.000 0.000

236.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -38.93
S298 (cal/mol*K) = 5.79
G298 (kcal/mol) = -40.66

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(28); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(54)=C4H7(28)+C4H7(28) 4.727e+11 0.419 0.065

237.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -36.28
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -37.09

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(28); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H6(54)+C4H8(57)=C4H7(28)+C4H7(28) 1.668e+13 -0.192 -0.001

238.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -76.42

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(28); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(34)=C4H7(28)+C4H7(28) 4.840e+12 0.000 0.000

239.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -72.85

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(28); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C4H6(34)=C4H7(28)+C4H7(28) 4.560e+14 -0.700 0.000

240.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C4H7(28), C4H8(27); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(28)+C4H7(28)=C4H8(27)+C4H6(55) 1.280e-03 4.340 9.700

241.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.6	+5.6	+6.3

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70

! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C4H8(27), C4H7(28); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C4H6(34)=C4H7(28)+C4H7(28) 2.124e-02 4.340 3.400

242.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -20.25
S298 (cal/mol*K) = -38.31
G298 (kcal/mol) = -8.83

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(79); C4H7(28), C8H14(79); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C4H7(28)+C4H7(28)=C8H14(79) 1.020e+03 2.410 6.540

243.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.5	+4.3	+4.8

Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")

H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.44
G298 (kcal/mol) = -12.00

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(80); C4H7(28), C8H14(80); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C4H7(28)+C4H7(28)=C8H14(80) 2.130e+03 2.410 4.750

244.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.93
S298 (cal/mol*K) = 25.82
G298 (kcal/mol) = -50.63

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(81), C4H7(28); C8H14(81), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(81)=C4H7(28)+C4H7(28) 1.000e+13 0.000 0.000

245.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.94
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -53.38

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(82), C4H7(28); C8H14(82), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(82)=C4H7(28)+C4H7(28) 1.000e+13 0.000 0.000

246.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.95
S298 (cal/mol*K) = 33.55
G298 (kcal/mol) = -56.95

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(83), C4H7(28); C8H14(83), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(83)=C4H7(28)+C4H7(28) 1.000e+13 0.000 0.000

247.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -17.50
S298 (cal/mol*K) = -48.80
G298 (kcal/mol) = -2.96

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(84); C4H7(28), C8H14(84); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(28)=C8H14(84) 1.384e+11 0.000 43.720

248.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -17.50
S298 (cal/mol*K) = -48.80
G298 (kcal/mol) = -2.96

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(85); C4H7(28), C8H14(85); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(28)=C8H14(85) 1.384e+11 0.000 43.720

249.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C8H14(86); C4H7(28), C8H14(86); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C4H7(28)+C4H7(28)=C8H14(86) 1.150e+13 0.000 0.000

250.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+6.2	+6.7	+7.0

Arrhenius(A=(7.2e+07,'cm^3/(mol*s)'), n=1.64, Ea=(11.1294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsCs_Cds-HH;HJ]""")

H298 (kcal/mol) = -45.54
S298 (cal/mol*K) = -21.28
G298 (kcal/mol) = -39.19

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(87), C4H7(50); H(6), C4H7(50); ! Exact match found for rate rule [Cds-CsCs_Cds-HH;HJ] H(6)+C4H6(87)=C4H7(50) 7.200e+07 1.640 2.660

251.

⇔

1+2_Cycloaddition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+7.7	+7.6	+7.5

Arrhenius(A=(5.36e+09,'m^3/(mol*s)'), n=-0.669667, Ea=(-0.407382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;mb_db] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -88.72
S298 (cal/mol*K) = -36.53
G298 (kcal/mol) = -77.84

! Template reaction: 1+2_Cycloaddition ! Flux pairs: C3H5(40), C4H7(50); CH2(2), C4H7(50); ! Estimated using an average for rate rule [carbene;mb_db] ! Multiplied by reaction path degeneracy 4 CH2(2)+C3H5(40)=C4H7(50) 5.360e+15 -0.670 -0.097

252.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.9	+2.4	+5.9	+7.7

Arrhenius(A=(1.14e+10,'s^-1'), n=0.81, Ea=(192.882,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3]""")

H298 (kcal/mol) = -4.60
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = -5.05

! Template reaction: intra_H_migration ! Flux pairs: C4H7(50), C4H7(88); ! Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3] C4H7(50)=C4H7(88) 1.140e+10 0.810 46.100

253.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.7	+3.9	+7.3	+9.0

Arrhenius(A=(2.67539e+07,'s^-1'), n=1.84, Ea=(172.799,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H] + [R3H_SS_Cs;C_rad_out_1H;Cs_H_out_2H] + [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_2H] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -4.90
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -4.66

! Template reaction: intra_H_migration ! Flux pairs: C4H7(89), C4H7(50); ! Estimated using average of templates [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H] + [R3H_SS_Cs;C_rad_out_1H;Cs_H_out_2H] + ! [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 6 C4H7(89)=C4H7(50) 2.675e+07 1.840 41.300

254.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -96.50
S298 (cal/mol*K) = -32.66
G298 (kcal/mol) = -86.77

! Template reaction: R_Recombination ! Flux pairs: C4H6(90), C4H7(50); H(6), C4H7(50); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C4H6(90)=C4H7(50) 1.142e+13 0.062 -0.244

255.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;H_rad]""")

H298 (kcal/mol) = -106.00
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -96.49

! Template reaction: R_Recombination ! Flux pairs: C4H6(91), C4H7(50); H(6), C4H7(50); ! Exact match found for rate rule [C_rad/H/NonDeC;H_rad] H(6)+C4H6(91)=C4H7(50) 2.000e+13 0.000 0.000

256.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.5	+13.8	+13.9	+14.0

Arrhenius(A=(1.18842e+14,'s^-1'), n=0.0123667, Ea=(5.39457,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_out;Cpri_rad_out_2H] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;Y_rad_out;Cpri_rad_out_2H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -59.51
S298 (cal/mol*K) = -16.53
G298 (kcal/mol) = -54.59

! Template reaction: Birad_recombination ! Flux pairs: C4H7(56), C4H7(50); ! Estimated using average of templates [Rn;Y_rad_out;Cpri_rad_out_2H] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;Y_rad_out;Cpri_rad_out_2H] ! Multiplied by reaction path degeneracy 2 C4H7(56)=C4H7(50) 1.188e+14 0.012 1.289

257.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.9	+11.4	+11.5	+11.6

Arrhenius(A=(4.43382e+11,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -59.92
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -56.69

! Template reaction: Birad_recombination ! Flux pairs: C4H7(92), C4H7(50); ! Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H] ! Multiplied by reaction path degeneracy 6 C4H7(92)=C4H7(50) 4.434e+11 0.048 1.933

258.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.4	+4.9	+5.9

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.08
G298 (kcal/mol) = -0.32

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H7(50), CC1CC1(93); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C4H7(50)+ethane(1)=C2H5(5)+CC1CC1(93) 1.926e-05 5.280 7.780

259.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.8	+5.8	+5.7

Arrhenius(A=(6.02e+12,'cm^3/(mol*s)','*|/',2), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -59.27
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -56.88

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_methyl;C/H/NdNd_Csrad] CH3(4)+C4H7(50)=C(3)+C4H6(87) 6.020e+12 -0.320 0.000

260.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.9	+6.7	+7.2

Arrhenius(A=(2850,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs\TwoNonDe;CH2_triplet] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 3.45
G298 (kcal/mol) = -10.70

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); CC1CC1(93), C4H7(50); ! Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs\TwoNonDe;CH2_triplet] ! Multiplied by reaction path degeneracy 3 CH2(7)+CC1CC1(93)=CH3(4)+C4H7(50) 2.850e+03 3.050 3.123

261.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.0	+1.7	+3.3	+4.2

Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -1.19
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H6(91), C4H7(50); ! Exact match found for rate rule [C_methane;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 4 C(3)+C4H6(91)=CH3(4)+C4H7(50) 7.240e-04 4.400 10.790

262.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")

H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -40.67
G298 (kcal/mol) = -76.70

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C5H10(94); C4H7(50), C5H10(94); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] CH3(4)+C4H7(50)=C5H10(94) 3.370e+13 0.000 0.000

263.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -52.31

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C2H5(5)+C4H7(50)=C4H6(87)+ethane(1) 8.430e+11 0.000 0.000

264.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -11.12
G298 (kcal/mol) = -61.76

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H7(50)=C2H4(8)+CC1CC1(93) 6.900e+13 -0.350 0.000

265.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.8	+2.7	+4.1	+5.0

Arrhenius(A=(0.00636,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;C_rad/H/NonDeC] for rate rule [C/H3/Cs\H3;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -4.90
S298 (cal/mol*K) = 0.28
G298 (kcal/mol) = -4.98

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(91), C4H7(50); ! Estimated using template [C/H3/Cs;C_rad/H/NonDeC] for rate rule [C/H3/Cs\H3;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 6 C4H6(91)+ethane(1)=C2H5(5)+C4H7(50) 6.360e-03 4.340 9.900

266.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.75
G298 (kcal/mol) = -74.12

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C6H12(95); C4H7(50), C6H12(95); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C2H5(5)+C4H7(50)=C6H12(95) 1.150e+13 0.000 0.000

267.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.6	+4.3	+5.2

H298 (kcal/mol) = 3.71
S298 (cal/mol*K) = -1.82
G298 (kcal/mol) = 4.25

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(3)+C4H7(50)=CH3(4)+CC1CC1(93) 8.640e-02 4.140 12.560

268.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(1.808e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;C/H/NdNd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -58.67
S298 (cal/mol*K) = -2.32
G298 (kcal/mol) = -57.98

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H7(50), C4H6(87); ! Exact match found for rate rule [H_rad;C/H/NdNd_Csrad] ! Multiplied by reaction path degeneracy 2 H(6)+C4H7(50)=H2(12)+C4H6(87) 1.808e+12 0.000 0.000

269.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+6.3	+7.4	+8.0

Arrhenius(A=(1.356,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 1.79
S298 (cal/mol*K) = 8.32
G298 (kcal/mol) = -0.69

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H7(50), C4H6(91); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 4 H(6)+C4H7(50)=H2(12)+C4H6(91) 1.356e+00 4.340 3.800

270.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cs]""")

H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -31.13
G298 (kcal/mol) = -91.82

! Template reaction: R_Recombination ! Flux pairs: H(6), CC1CC1(93); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [H_rad;C_rad/H2/Cs] H(6)+C4H7(50)=CC1CC1(93) 1.000e+14 0.000 0.000

271.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.7	+6.6	+6.5

Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -69.97
S298 (cal/mol*K) = -11.91
G298 (kcal/mol) = -66.42

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C2H5(5), C2H4(8); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(91)=C2H4(8)+C4H7(50) 6.330e+14 -0.700 0.000

272.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.6	+4.7	+5.4

Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H3/Cs;Cd_Cd\H2_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -9.97

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); CC1CC1(93), C4H7(50); ! Estimated using template [C/H3/Cs;Cd_Cd\H2_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 CC1CC1(93)+C2H3(13)=C2H4(8)+C4H7(50) 5.400e-04 4.550 3.500

273.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.7	+4.6	+5.1

H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.93
G298 (kcal/mol) = -12.27

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C6H11(96); C4H7(50), C6H11(96); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C4H7(50)=C6H11(96) 3.980e+03 2.440 5.370

274.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+2.6	+4.1	+4.9

H298 (kcal/mol) = 3.11
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = 5.35

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(12)+C4H7(50)=H(6)+CC1CC1(93) 3.840e-03 4.340 9.000

275.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -52.31

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C3H7(14)+C4H7(50)=CCC(10)+C4H6(87) 8.430e+11 0.000 0.000

276.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -9.20
G298 (kcal/mol) = -65.27

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(50)=C3H6(18)+CC1CC1(93) 2.900e+12 0.000 0.000

277.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.5	+3.9	+4.8

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = 0.50

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C4H7(50)=C3H6(21)+CC1CC1(93) 2.760e-03 4.340 9.200

278.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+3.1	+4.3	+5.1

Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 4.90
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = 4.98

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C4H7(50), C4H6(91); ! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C4H7(50)=CCC(10)+C4H6(91) 3.680e-03 4.340 7.000

279.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.75
G298 (kcal/mol) = -74.12

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C7H14(97); C4H7(50), C7H14(97); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C3H7(14)+C4H7(50)=C7H14(97) 1.150e+13 0.000 0.000

280.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -65.66
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -62.60

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C2H4(8); C4H7(50), C4H6(87); ! Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad] C4H7(50)+C2H3(13)=C2H4(8)+C4H6(87) 8.430e+11 0.000 0.000

281.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -12.30
G298 (kcal/mol) = -63.09

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C4H7(50), CC1CC1(93); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H7(50)+C2H3(13)=C#C(25)+CC1CC1(93) 2.277e+06 1.870 -1.110

282.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.3	+5.5	+6.2

Arrhenius(A=(5.76305e-06,'m^3/(mol*s)'), n=3.691, Ea=(29.1416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.70
G298 (kcal/mol) = -11.20

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); CC1CC1(93), C4H7(50); ! Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] ! Multiplied by reaction path degeneracy 6 C2H2(26)+CC1CC1(93)=C4H7(50)+C2H3(13) 5.763e+00 3.691 6.965

283.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.6	+5.6	+6.2

Arrhenius(A=(1.45657e-05,'m^3/(mol*s)'), n=3.5, Ea=(20.2506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;Cd_Cd\H2_pri_rad] + [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -5.20
S298 (cal/mol*K) = 0.37
G298 (kcal/mol) = -5.31

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H7(50), C4H6(91); ! Estimated using average of templates [C_sec;Cd_Cd\H2_pri_rad] + [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H7(50)+C2H3(13)=C2H4(8)+C4H6(91) 1.457e+01 3.500 4.840

284.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -43.17
G298 (kcal/mol) = -87.46

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C6H10(98); C4H7(50), C6H10(98); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C4H7(50)+C2H3(13)=C6H10(98) 2.063e+13 0.097 -0.140

285.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -71.65
S298 (cal/mol*K) = -13.10
G298 (kcal/mol) = -67.75

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(91)+C2H3(13)=C#C(25)+C4H7(50) 2.277e+06 1.870 -1.110

286.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = -31.67

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); CC1CC1(93), C4H7(50); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C2H(31)+CC1CC1(93)=C#C(25)+C4H7(50) 1.806e+12 0.000 0.000

287.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.4

H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -33.20
G298 (kcal/mol) = -13.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C6H9(99); C4H7(50), C6H9(99); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C#C(25)+C4H7(50)=C6H9(99) 1.360e+04 2.410 6.200

288.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -65.66
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -63.42

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H7(50), C4H6(87); ! Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad] C4H7(50)+C3H5(32)=C3H6(18)+C4H6(87) 8.430e+11 0.000 0.000

289.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")

H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -9.64
G298 (kcal/mol) = -65.59

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C4H7(50), CC1CC1(93); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C4H7(50)+C3H5(32)=C#CC(38)+CC1CC1(93) 1.138e+06 1.870 -1.110

290.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+3.0	+4.1	+4.9

H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = -18.63

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C4H7(50), CC1CC1(93); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C4H7(50)+C3H5(32)=C3H4(41)+CC1CC1(93) 6.331e-04 4.436 5.225

291.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+4.0	+5.2	+5.9

Arrhenius(A=(2.88152e-06,'m^3/(mol*s)'), n=3.691, Ea=(29.1416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -8.47

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); CC1CC1(93), C4H7(50); ! Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+CC1CC1(93)=C4H7(50)+C3H5(32) 2.882e+00 3.691 6.965

292.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.7	+5.9	+6.6

Arrhenius(A=(2040,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -5.20
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -6.13

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(50), C4H6(91); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H7(50)+C3H5(32)=C3H6(18)+C4H6(91) 2.040e+03 3.100 8.820

293.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.7

H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -43.17
G298 (kcal/mol) = -87.46

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C7H12(100); C4H7(50), C7H12(100); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C4H7(50)+C3H5(32)=C7H12(100) 2.063e+13 0.097 -0.140

294.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = -52.72

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C4H7(28)+C4H7(50)=C4H8(27)+C4H6(87) 8.430e+11 0.000 0.000

295.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -14.14
G298 (kcal/mol) = -67.59

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H6(30); C4H7(50), CC1CC1(93); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(50)=C4H6(30)+CC1CC1(93) 2.900e+12 0.000 0.000

296.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.2	+7.2

Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -72.74
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -70.29

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(91)=C4H7(28)+C4H7(50) 2.052e+14 -0.350 0.000

297.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.7	+6.6	+6.5

H298 (kcal/mol) = -70.09
S298 (cal/mol*K) = -11.33
G298 (kcal/mol) = -66.72

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C4H6(91)=C4H7(28)+C4H7(50) 6.330e+14 -0.700 0.000

298.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.91
G298 (kcal/mol) = 8.47

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(28)+C4H7(50)=C4H6(55)+CC1CC1(93) 1.280e-03 4.340 9.700

299.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.6	+5.6	+6.3

Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -10.79

! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); CC1CC1(93), C4H7(50); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+CC1CC1(93)=C4H7(28)+C4H7(50) 2.124e-02 4.340 3.400

300.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.4	+3.8	+4.7

Arrhenius(A=(0.00318,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -4.90
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -4.57

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C4H6(91), C4H7(50); ! Exact match found for rate rule [C/H3/Cs;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C4H6(91)=C4H7(28)+C4H7(50) 3.180e-03 4.340 9.900

301.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -21.85
S298 (cal/mol*K) = -38.61
G298 (kcal/mol) = -10.34

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(101); C4H7(50), C8H14(101); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C4H7(28)+C4H7(50)=C8H14(101) 1.020e+03 2.410 6.540

302.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.5	+4.3	+4.8

Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")

H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.74
G298 (kcal/mol) = -11.91

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(102); C4H7(50), C8H14(102); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C4H7(28)+C4H7(50)=C8H14(102) 2.130e+03 2.410 4.750

303.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.75
G298 (kcal/mol) = -74.12

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C8H14(103); C4H7(50), C8H14(103); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C4H7(28)+C4H7(50)=C8H14(103) 1.150e+13 0.000 0.000

304.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -52.63

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C4H7(50)+C4H7(50)=CC1CC1(93)+C4H6(87) 8.430e+11 0.000 0.000

305.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+3.1	+4.3	+5.1

H298 (kcal/mol) = 4.90
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = 4.66

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), C4H6(91); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C4H7(50)+C4H7(50)=C4H6(91)+CC1CC1(93) 3.680e-03 4.340 7.000

306.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")

H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -46.42
G298 (kcal/mol) = -73.62

! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C8H14(104); C4H7(50), C8H14(104); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C4H7(50)+C4H7(50)=C8H14(104) 1.150e+13 0.000 0.000

307.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.5	+3.4	+5.3	+6.3

Arrhenius(A=(1.87061e+10,'s^-1'), n=-0.305, Ea=(114.537,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3;Y_rad_De;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -11.81
G298 (kcal/mol) = -78.38

! Template reaction: Intra_Disproportionation ! Flux pairs: C4H6(34), C4H6(30); ! Estimated using template [R3;Y_rad_De;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)=C4H6(30) 1.871e+10 -0.305 27.375

308.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.9	+9.3	+9.5

Arrhenius(A=(7.77e+08,'s^-1'), n=0.311, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad_De] for rate rule [R4radEndo;Y_rad_De;XH_Rrad_De] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -59.29
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -56.92

! Template reaction: Intra_Disproportionation ! Flux pairs: C4H6(105), C4H6(30); ! Estimated using template [R4;Y_rad_De;XH_Rrad_De] for rate rule [R4radEndo;Y_rad_De;XH_Rrad_De] ! Multiplied by reaction path degeneracy 3 C4H6(105)=C4H6(30) 7.770e+08 0.311 4.250

309.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;H_rad] for rate rule [Cd_rad/Cd;H_rad]""")

H298 (kcal/mol) = -99.80
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = -91.01

! Template reaction: R_Recombination ! Flux pairs: C4H5(106), C4H6(30); H(6), C4H6(30); ! Estimated using template [Cd_rad;H_rad] for rate rule [Cd_rad/Cd;H_rad] H(6)+C4H5(106)=C4H6(30) 3.479e+13 0.000 0.000

310.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.1	+8.1	+8.1

Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;H_rad]""")

H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -30.19
G298 (kcal/mol) = -102.20

! Template reaction: R_Recombination ! Flux pairs: C4H5(36), C4H6(30); H(6), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;H_rad] H(6)+C4H5(36)=C4H6(30) 1.210e+14 0.000 0.000

311.

⇔

1,2-Birad_to_alkene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1.002e+08,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Y_12_01] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -42.62

! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: C4H6(54), C4H6(30); ! Exact match found for rate rule [Y_12_01] ! Multiplied by reaction path degeneracy 2 C4H6(54)=C4H6(30) 1.002e+08 0.000 0.000

313.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+5.4	+5.4	+5.4

Arrhenius(A=(269072,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [CH2_triplet;Cpri_Rrad] for rate rule [CH2_triplet;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -81.47
S298 (cal/mol*K) = -10.69
G298 (kcal/mol) = -78.29

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H7(28), C4H6(30); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [CH2_triplet;Cpri_Rrad] for rate rule [CH2_triplet;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C4H7(28)=C4H6(30)+CH3(4) 2.691e+11 0.000 0.000

314.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CH2_triplet;Cmethyl_Csrad] for rate rule [CH2_triplet;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -65.46
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -64.18

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H7(52), C4H6(30); ! Estimated using template [CH2_triplet;Cmethyl_Csrad] for rate rule [CH2_triplet;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 CH2(7)+C4H7(52)=C4H6(30)+CH3(4) 9.030e+13 0.000 0.000

315.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+3.5	+4.8	+5.7

Arrhenius(A=(0.01728,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_methyl] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -5.01
S298 (cal/mol*K) = 0.19
G298 (kcal/mol) = -5.07

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;C_methyl] ! Multiplied by reaction path degeneracy 2 C4H6(30)+CH3(4)=C(3)+C4H5(106) 1.728e-02 4.340 8.200

316.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.1	+5.3	+6.1

Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C_methane;Cd_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -6.39
S298 (cal/mol*K) = -0.87
G298 (kcal/mol) = -6.13

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H5(36), C4H6(30); ! Exact match found for rate rule [C_methane;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C(3)+C4H5(36)=C4H6(30)+CH3(4) 2.236e-02 4.340 5.700

317.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.1	+5.0	+5.6

Arrhenius(A=(26400,'cm^3/(mol*s)'), n=2.41, Ea=(29.539,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-HHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -19.01
S298 (cal/mol*K) = -28.91
G298 (kcal/mol) = -10.39

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H9(107); C4H6(30), C5H9(107); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-HHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+CH3(4)=C5H9(107) 2.640e+04 2.410 7.060

318.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.4	+6.0	+6.4

Arrhenius(A=(47200,'cm^3/(mol*s)'), n=2.41, Ea=(10.5437,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-HHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -32.86
S298 (cal/mol*K) = -32.53
G298 (kcal/mol) = -23.16

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H9(108); C4H6(30), C5H9(108); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-HHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+CH3(4)=C5H9(108) 4.720e+04 2.410 2.520

319.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.6	+4.6	+4.6	+4.6

Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = -68.09

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C4H7(28)=C4H6(30)+C2H5(5) 4.000e+10 0.000 0.000

320.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.5	+5.5	+5.5

Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -6.08
G298 (kcal/mol) = -53.98

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 6 C2H4(9)+C4H7(52)=C4H6(30)+C2H5(5) 3.000e+11 0.000 0.000

321.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.4	+3.8	+4.7

Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/Cd;C_rad/H2/Cs] for rate rule [Cd/H/Cd;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -0.49

! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C4H6(30), C4H5(106); ! Estimated using template [Cd/H/Cd;C_rad/H2/Cs] for rate rule [Cd/H/Cd;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H5(5)=C4H5(106)+ethane(1) 2.960e-03 4.340 9.700

322.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.9	+5.9	+6.6

Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H5(36), C4H6(30); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H5(36)+ethane(1)=C4H6(30)+C2H5(5) 4.248e-02 4.340 3.400

323.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.2	+4.1	+4.7

Arrhenius(A=(2680,'cm^3/(mol*s)'), n=2.41, Ea=(27.1542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -32.99
G298 (kcal/mol) = -7.81

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H11(109); C4H6(30), C6H11(109); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H5(5)=C6H11(109) 2.680e+03 2.410 6.490

324.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.5	+5.0	+5.4

Arrhenius(A=(4780,'cm^3/(mol*s)'), n=2.41, Ea=(8.1588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -20.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H11(110); C4H6(30), C6H11(110); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H5(5)=C6H11(110) 4.780e+03 2.410 1.950

326.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.6	+6.8	+7.5

Arrhenius(A=(0.73,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;H_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -4.41
S298 (cal/mol*K) = 5.90
G298 (kcal/mol) = -6.16

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;H_rad] ! Multiplied by reaction path degeneracy 2 C4H6(30)+H(6)=H2(12)+C4H5(106) 7.300e-01 4.340 6.100

327.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+4.6	+5.4	+5.9

Arrhenius(A=(9460,'cm^3/(mol*s)'), n=2.56, Ea=(21.0455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [H2;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.99
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -5.03

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H5(36), C4H6(30); ! Exact match found for rate rule [H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 H2(12)+C4H5(36)=C4H6(30)+H(6) 9.460e+03 2.560 5.030

330.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -10.17
G298 (kcal/mol) = -72.14

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C2H5(5), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H5(36)=C2H4(8)+C4H6(30) 4.560e+14 -0.700 0.000

331.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -33.58
S298 (cal/mol*K) = 25.79
G298 (kcal/mol) = -41.27

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(111), C2H4(8); C6H10(111), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(111)=C2H4(8)+C4H6(30) 1.000e+13 0.000 0.000

332.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.43
S298 (cal/mol*K) = 22.17
G298 (kcal/mol) = -54.04

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(70), C2H4(8); C6H10(70), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(70)=C2H4(8)+C4H6(30) 1.000e+13 0.000 0.000

333.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.2	-1.3	+0.7	+1.7

Arrhenius(A=(7424.73,'m^3/(mol*s)'), n=0.245, Ea=(112.445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [diene_out;diene_in_2H;ene_unsub_unsub] + [diene_unsub_unsub_out;diene_in;ene_unsub_unsub] + [diene_unsub_unsub_out;diene_in_2H;ene] for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_unsub_unsub] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -39.63
S298 (cal/mol*K) = -43.48
G298 (kcal/mol) = -26.67

! Template reaction: Diels_alder_addition ! Flux pairs: C2H4(8), C6H10(112); C4H6(30), C6H10(112); ! Estimated using average of templates [diene_out;diene_in_2H;ene_unsub_unsub] + [diene_unsub_unsub_out;diene_in;ene_unsub_unsub] + ! [diene_unsub_unsub_out;diene_in_2H;ene] for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_unsub_unsub] ! Multiplied by reaction path degeneracy 4 C2H4(8)+C4H6(30)=C6H10(112) 7.425e+09 0.245 26.875

334.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.9	-3.3	-0.1	+1.4

Arrhenius(A=(1.6608e+12,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HDe_2H] Multiplied by reaction path degeneracy 24""")

H298 (kcal/mol) = -13.82
S298 (cal/mol*K) = -37.12
G298 (kcal/mol) = -2.76

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C6H10(113); C4H6(30), C6H10(113); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HDe_2H] ! Multiplied by reaction path degeneracy 24 C2H4(8)+C4H6(30)=C6H10(113) 1.661e+12 0.000 43.720

336.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.3	+4.3	+4.3

Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -69.15
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -64.70

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C3H6(20)=C3H7(14)+C4H6(30) 2.000e+10 0.000 0.000

337.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -53.14
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -50.60

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H7(52)=C3H7(14)+C4H6(30) 1.500e+11 0.000 0.000

338.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = -68.09

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 4 C4H7(28)+C3H6(21)=C3H7(14)+C4H6(30) 5.800e+12 0.000 0.000

339.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -6.08
G298 (kcal/mol) = -53.98

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 6 C3H6(21)+C4H7(52)=C3H7(14)+C4H6(30) 1.380e+14 -0.350 0.000

340.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.4	+3.8	+4.7

Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -0.49

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(30)=CCC(10)+C4H5(106) 2.960e-03 4.340 9.700

341.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C4H5(36), C4H6(30); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 CCC(10)+C4H5(36)=C3H7(14)+C4H6(30) 1.866e-04 4.870 3.500

342.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.2	+4.1	+4.7

H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -32.99
G298 (kcal/mol) = -7.81

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H13(114); C4H6(30), C7H13(114); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(30)=C7H13(114) 2.680e+03 2.410 6.490

343.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.5	+5.0	+5.4

H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -20.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H13(115); C4H6(30), C7H13(115); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(30)=C7H13(115) 4.780e+03 2.410 1.950

344.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.6	+4.6	+4.6	+4.6

H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -78.80

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H6(30); C4H7(28), C2H3(13); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 4 C4H7(28)+C2H2(26)=C4H6(30)+C2H3(13) 4.000e+10 0.000 0.000

345.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.5	+5.5	+5.5

H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -64.69

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H6(30); C4H7(52), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 6 C2H2(26)+C4H7(52)=C4H6(30)+C2H3(13) 3.000e+11 0.000 0.000

346.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.5	+5.5	+6.2

Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -11.40
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = -10.79

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H6(30), C4H5(106); ! Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H3(13)=C2H4(8)+C4H5(106) 1.864e-02 4.340 3.700

347.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.3	+5.5	+6.2

Arrhenius(A=(0.037,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_pri_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C4H5(36), C4H6(30); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C2H4(8)+C4H5(36)=C4H6(30)+C2H3(13) 3.700e-02 4.340 6.100

348.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.8	+5.4	+5.9

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(13.5143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -30.30
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = -20.42

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H9(116); C4H6(30), C6H9(116); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H3(13)=C6H9(116) 1.810e+04 2.410 3.230

349.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+5.6	+6.3	+6.7

Arrhenius(A=(490,'cm^3/(mol*s)'), n=3.08, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.06
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = -33.62

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H9(117); C4H6(30), C6H9(117); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H3(13)=C6H9(117) 4.900e+02 3.080 1.400

350.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -11.35
G298 (kcal/mol) = -73.47

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C2H3(13), C#C(25); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C2H3(13)=C#C(25)+C4H6(30) 6.447e+06 1.902 -1.131

351.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -32.79
S298 (cal/mol*K) = 25.04
G298 (kcal/mol) = -40.26

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(118), C#C(25); C6H8(118), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(118)=C#C(25)+C4H6(30) 1.000e+13 0.000 0.000

352.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.55
S298 (cal/mol*K) = 23.16
G298 (kcal/mol) = -53.46

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(119), C#C(25); C6H8(119), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(119)=C#C(25)+C4H6(30) 1.000e+13 0.000 0.000

353.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.6	-3.5	-0.9	+0.5

Arrhenius(A=(0.488,'cm^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [diene_unsub_unsub_out;diene_in_2H;yne] for rate rule [diene_unsub_unsub_out;diene_in_2H;yne_unsub_unsub] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -53.64
S298 (cal/mol*K) = -38.34
G298 (kcal/mol) = -42.22

! Template reaction: Diels_alder_addition ! Flux pairs: C#C(25), C6H8(120); C4H6(30), C6H8(120); ! Estimated using template [diene_unsub_unsub_out;diene_in_2H;yne] for rate rule [diene_unsub_unsub_out;diene_in_2H;yne_unsub_unsub] ! Multiplied by reaction path degeneracy 4 C#C(25)+C4H6(30)=C6H8(120) 4.880e-01 2.980 28.100

354.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -52.30
S298 (cal/mol*K) = -11.21
G298 (kcal/mol) = -48.96

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H6(30); C4H7(28), C3H5(32); ! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C3H4(41)=C4H6(30)+C3H5(32) 2.900e+12 0.000 -0.130

355.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -36.29
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -34.85

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H6(30); C4H7(52), C3H5(32); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C3H4(41)=C4H6(30)+C3H5(32) 6.870e+13 -0.350 -0.130

356.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.5	+5.5	+6.2

Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -11.40
S298 (cal/mol*K) = 0.70
G298 (kcal/mol) = -11.61

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H6(30), C4H5(106); ! Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H5(32)=C3H6(18)+C4H5(106) 1.864e-02 4.340 3.700

357.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.3	+5.5	+6.2

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H6(30), C4H5(36); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C3H5(32)=C3H6(18)+C4H5(36) 3.700e-02 4.340 6.100

358.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.8	+5.4	+5.9

H298 (kcal/mol) = -30.30
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = -20.42

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H11(121); C4H6(30), C7H11(121); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H5(32)=C7H11(121) 1.810e+04 2.410 3.230

359.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+5.6	+6.3	+6.7

H298 (kcal/mol) = -44.06
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = -33.62

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H11(122); C4H6(30), C7H11(122); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H5(32)=C7H11(122) 4.900e+02 3.080 1.400

360.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.3	+4.3	+4.3

H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -42.62

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H6(30); C4H7(28), C4H7(28); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H6(54)=C4H7(28)+C4H6(30) 2.000e+10 0.000 0.000

361.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

H298 (kcal/mol) = -26.88
S298 (cal/mol*K) = 5.48
G298 (kcal/mol) = -28.52

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H6(30); C4H7(52), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H6(54)=C4H7(28)+C4H6(30) 1.500e+11 0.000 0.000

362.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -11.81
G298 (kcal/mol) = -78.38

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H6(30); C4H7(28), C4H7(28); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H6(34)=C4H7(28)+C4H6(30) 2.420e+12 0.000 0.000

363.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -64.28

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H6(30); C4H7(52), C4H7(28); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H6(34)=C4H7(28)+C4H6(30) 4.560e+14 -0.700 0.000

364.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = -76.01

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H5(36)=C4H7(28)+C4H6(30) 4.840e+12 0.000 0.000

365.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -9.58
G298 (kcal/mol) = -72.44

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C4H5(36)=C4H7(28)+C4H6(30) 4.560e+14 -0.700 0.000

366.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.4	+3.8	+4.7

H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -1.33
G298 (kcal/mol) = -0.90

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H6(30)=C4H8(27)+C4H5(106) 2.960e-03 4.340 9.700

367.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.6	+5.6	+6.3

Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -10.29

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C4H5(36), C4H6(30); ! Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C4H5(36)=C4H7(28)+C4H6(30) 2.124e-02 4.340 3.400

368.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.2	+4.1	+4.7

H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -32.99
G298 (kcal/mol) = -7.81

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H13(123); C4H6(30), C8H13(123); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H6(30)=C8H13(123) 2.680e+03 2.410 6.490

369.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.5	+5.0	+5.4

H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -20.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H13(124); C4H6(30), C8H13(124); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H6(30)=C8H13(124) 4.780e+03 2.410 1.950

370.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -33.70
S298 (cal/mol*K) = 26.61
G298 (kcal/mol) = -41.63

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(125), C4H7(28); C8H13(125), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(125)=C4H7(28)+C4H6(30) 1.000e+13 0.000 0.000

371.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.55
S298 (cal/mol*K) = 22.99
G298 (kcal/mol) = -54.41

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(126), C4H7(28); C8H13(126), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(126)=C4H7(28)+C4H6(30) 1.000e+13 0.000 0.000

372.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -34.91
S298 (cal/mol*K) = 30.48
G298 (kcal/mol) = -44.00

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(127), C4H7(28); C8H13(127), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(127)=C4H7(28)+C4H6(30) 1.000e+13 0.000 0.000

373.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -49.56
S298 (cal/mol*K) = 26.86
G298 (kcal/mol) = -57.57

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(128), C4H7(28); C8H13(128), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(128)=C4H7(28)+C4H6(30) 1.000e+13 0.000 0.000

374.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.1	-1.5	+0.4	+1.3

Arrhenius(A=(12635.9,'m^3/(mol*s)'), n=0, Ea=(106.838,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [diene_out;diene_in_2H;ene_HNd_2H] + [diene_unsub_unsub_out;diene_in_2H;ene_monosub_unsub] for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_HNd_2H] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = -48.46
G298 (kcal/mol) = -24.66

! Template reaction: Diels_alder_addition ! Flux pairs: C4H7(28), C8H13(129); C4H6(30), C8H13(129); ! Estimated using average of templates [diene_out;diene_in_2H;ene_HNd_2H] + [diene_unsub_unsub_out;diene_in_2H;ene_monosub_unsub] for rate rule ! [diene_unsub_unsub_out;diene_in_2H;ene_HNd_2H] ! Multiplied by reaction path degeneracy 4 C4H7(28)+C4H6(30)=C8H13(129) 1.264e+10 0.000 25.535

375.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HDe_2H] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -13.29
S298 (cal/mol*K) = -42.10
G298 (kcal/mol) = -0.74

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H13(130); C4H6(30), C8H13(130); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HDe_2H] ! Multiplied by reaction path degeneracy 8 C4H7(28)+C4H6(30)=C8H13(130) 5.536e+11 0.000 43.720

376.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HDe] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -13.29
S298 (cal/mol*K) = -42.10
G298 (kcal/mol) = -0.74

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H13(131); C4H6(30), C8H13(131); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HDe] ! Multiplied by reaction path degeneracy 8 C4H7(28)+C4H6(30)=C8H13(131) 5.536e+11 0.000 43.720

377.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -76.70
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -72.25

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H6(91)=C4H6(30)+C4H7(50) 1.026e+14 -0.350 0.000

378.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+5.9	+5.9	+5.8

Arrhenius(A=(9.74423e+06,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad/H/Cd] + [C_rad/H/NonDeC;Cmethyl_Csrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -60.69
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -58.15

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H7(52), C4H6(30); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad/H/Cd] + [C_rad/H/NonDeC;Cmethyl_Csrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H6(91)=C4H6(30)+C4H7(50) 9.744e+12 -0.350 0.000

379.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.4	+3.8	+4.7

H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -1.63
G298 (kcal/mol) = -0.81

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(50)=CC1CC1(93)+C4H5(106) 2.960e-03 4.340 9.700

380.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+4.2	+5.3	+6.0

Arrhenius(A=(1.40773e-09,'m^3/(mol*s)'), n=4.605, Ea=(14.4348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.95
G298 (kcal/mol) = -10.38

! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C4H5(36), C4H6(30); ! Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+CC1CC1(93)=C4H6(30)+C4H7(50) 1.408e-03 4.605 3.450

381.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.2	+4.1	+4.7

H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -33.29
G298 (kcal/mol) = -7.72

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H13(132); C4H6(30), C8H13(132); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(50)=C8H13(132) 2.680e+03 2.410 6.490

382.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.5	+5.0	+5.4

H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.91
G298 (kcal/mol) = -20.49

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H13(133); C4H6(30), C8H13(133); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(50)=C8H13(133) 4.780e+03 2.410 1.950

383.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -13.19
G298 (kcal/mol) = -77.97

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C4H7(28), C4H6(30); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H5(36)=C4H6(30)+C4H6(30) 2.420e+12 0.000 0.000

384.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -63.87

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C4H7(52), C4H6(30); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H5(36)=C4H6(30)+C4H6(30) 4.560e+14 -0.700 0.000

385.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -24.47
S298 (cal/mol*K) = 30.16
G298 (kcal/mol) = -33.46

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(134), C4H6(30); C8H12(134), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H12(134)=C4H6(30)+C4H6(30) 1.000e+13 0.000 0.000

386.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -38.32
S298 (cal/mol*K) = 25.16
G298 (kcal/mol) = -45.82

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(135), C4H6(30); C8H12(135), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H12(135)=C4H6(30)+C4H6(30) 1.000e+13 0.000 0.000

387.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = 22.92
G298 (kcal/mol) = -59.00

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(136), C4H6(30); C8H12(136), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H12(136)=C4H6(30)+C4H6(30) 1.000e+13 0.000 0.000

388.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.8	-0.5	+1.3	+2.2

Arrhenius(A=(7.128e+10,'cm^3/(mol*s)'), n=0, Ea=(102.257,'kJ/mol'), T0=(1,'K'), Tmin=(464,'K'), Tmax=(557,'K'), comment="""Exact match found for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_HDe_2H] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -34.89
S298 (cal/mol*K) = -43.14
G298 (kcal/mol) = -22.03

! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C8H12(137); C4H6(30), C8H12(137); ! Exact match found for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_HDe_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H6(30)=C8H12(137) 7.128e+10 0.000 24.440

389.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HDe_2H] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = -38.16
G298 (kcal/mol) = 2.29

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H12(138); C4H6(30), C8H12(138); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HDe_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H6(30)=C8H12(138) 5.536e+11 0.000 43.720

390.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H_HDe] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = -38.16
G298 (kcal/mol) = 2.29

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H12(139); C4H6(30), C8H12(139); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H_HDe] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H6(30)=C8H12(139) 5.536e+11 0.000 43.720

391.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+7.1	+7.7	+8.0

Arrhenius(A=(1.092e+09,'cm^3/(mol*s)'), n=1.64, Ea=(15.8155,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-CsH;HJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -58.08
S298 (cal/mol*K) = -26.59
G298 (kcal/mol) = -50.15

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(140), C4H7(52); H(6), C4H7(52); ! Exact match found for rate rule [Ca_Cds-CsH;HJ] ! Multiplied by reaction path degeneracy 2 H(6)+C4H6(140)=C4H7(52) 1.092e+09 1.640 3.780

392.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.4	-0.2	+3.9	+6.1

Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_pri_2H;radadd_intra_csHNd]""")

H298 (kcal/mol) = 26.59
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = 26.33

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C4H7(52), C4H7(89); ! Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_pri_2H;radadd_intra_csHNd] C4H7(52)=C4H7(89) 1.050e+08 1.192 54.000

393.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.4	+4.6	+7.6	+9.2

Arrhenius(A=(6.48e+09,'s^-1'), n=1.12, Ea=(164.85,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_H/NonDeC] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -22.49

! Template reaction: intra_H_migration ! Flux pairs: C4H7(53), C4H7(52); ! Estimated using an average for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_H/NonDeC] ! Multiplied by reaction path degeneracy 2 C4H7(53)=C4H7(52) 6.480e+09 1.120 39.400

394.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+4.9	+7.6	+8.9

Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -24.81

! Template reaction: intra_H_migration ! Flux pairs: C4H7(33), C4H7(52); ! Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] ! Multiplied by reaction path degeneracy 2 C4H7(33)=C4H7(52) 1.846e+10 0.740 34.700

395.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -24.29
G298 (kcal/mol) = -80.96

! Template reaction: R_Recombination ! Flux pairs: C4H6(54), C4H7(52); H(6), C4H7(52); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C4H6(54)=C4H7(52) 1.142e+13 0.062 -0.244

396.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29

! Template reaction: R_Recombination ! Flux pairs: C4H6(141), C4H7(52); H(6), C4H7(52); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C4H6(141)=C4H7(52) 1.142e+13 0.062 -0.244

397.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]""")

H298 (kcal/mol) = -104.60
S298 (cal/mol*K) = -31.36
G298 (kcal/mol) = -95.26

! Template reaction: R_Recombination ! Flux pairs: C4H6(105), C4H7(52); H(6), C4H7(52); ! Estimated using an average for rate rule [Cd_rad;H_rad] H(6)+C4H6(105)=C4H7(52) 3.479e+13 0.000 0.000

398.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.1	+7.0	+6.9

Arrhenius(A=(7.94e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.324, Ea=(-3.91204,'kJ/mol'), T0=(1,'K'), comment="""carbene;Cd_pri from training reaction 5 Exact match found for rate rule [carbene;Cd_pri] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -99.50

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C4H7(52); C3H5(40), C4H7(52); ! carbene;Cd_pri from training reaction 5 ! Exact match found for rate rule [carbene;Cd_pri] ! Multiplied by reaction path degeneracy 4 CH2(2)+C3H5(40)=C4H7(52) 7.940e+13 -0.324 -0.935

399.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.9	+4.5	+7.7	+9.3

Arrhenius(A=(1.464e+10,'s^-1'), n=1.12, Ea=(172.799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_2H] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -19.74

! Template reaction: intra_H_migration ! Flux pairs: C4H7(142), C4H7(52); ! Exact match found for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 6 C4H7(142)=C4H7(52) 1.464e+10 1.120 41.300

400.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.90132e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;C_methyl]""")

H298 (kcal/mol) = -95.26
S298 (cal/mol*K) = -41.72
G298 (kcal/mol) = -82.83

! Template reaction: R_Recombination ! Flux pairs: C3H4(41), C4H7(52); CH3(4), C4H7(52); ! Estimated using an average for rate rule [Cd_rad;C_methyl] CH3(4)+C3H4(41)=C4H7(52) 1.901e+13 0.000 0.000

401.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]""")

H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29

! Template reaction: R_Recombination ! Flux pairs: C4H6(143), C4H7(52); H(6), C4H7(52); ! Estimated using an average for rate rule [Cd_rad;H_rad] H(6)+C4H6(143)=C4H7(52) 3.479e+13 0.000 0.000

402.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.5	+6.6	+6.6

Arrhenius(A=(9.22706e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -17.99
G298 (kcal/mol) = -75.84

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C2H5(5)+C4H8(57)=C4H7(52)+ethane(1) 9.227e+12 -0.070 1.200

403.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -18.33
G298 (kcal/mol) = -73.09

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H5(5)+C4H8(144)=C4H7(52)+ethane(1) 1.380e+14 -0.350 0.000

404.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.5	+4.5	+5.2

Arrhenius(A=(0.001806,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;C_rad/H2/Cs] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -16.01
S298 (cal/mol*K) = -7.76
G298 (kcal/mol) = -13.70

! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;C_rad/H2/Cs] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C2H5(5)=C4H7(52)+ethane(1) 1.806e-03 4.340 3.500

405.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -17.99
G298 (kcal/mol) = -75.84

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C2H5(5)+C4H8(145)=C4H7(52)+ethane(1) 2.900e+12 0.000 0.000

406.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.8	+3.2	+4.3	+5.0

Arrhenius(A=(0.00174,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -11.36

! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 6 C2H5(5)+C4H8(43)=C4H7(52)+ethane(1) 1.740e-03 4.340 5.000

407.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.2	+5.6	+5.8

Arrhenius(A=(3.01e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;Cdpri_Csrad]""")

H298 (kcal/mol) = -46.73
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -45.92

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_methyl;Cdpri_Csrad] CH3(4)+C4H7(52)=C(3)+C4H6(140) 3.010e+12 0.000 6.000

408.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.61586e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CH2_triplet;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -90.87
S298 (cal/mol*K) = -13.47
G298 (kcal/mol) = -86.86

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [CH2_triplet;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 CH2(7)+C4H8(57)=CH3(4)+C4H7(52) 1.616e+13 0.000 0.000

409.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.3	+8.3

Arrhenius(A=(1.806e+14,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -88.22
S298 (cal/mol*K) = -13.80
G298 (kcal/mol) = -84.11

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(144), C4H7(52); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 CH2(7)+C4H8(144)=CH3(4)+C4H7(52) 1.806e+14 0.000 0.000

410.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.0	+2.9	+4.2	+5.1

Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;CH2_triplet] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -25.68
S298 (cal/mol*K) = -3.23
G298 (kcal/mol) = -24.72

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C4H8(27), C4H7(52); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;CH2_triplet] ! Multiplied by reaction path degeneracy 2 CH2(7)+C4H8(27)=CH3(4)+C4H7(52) 5.080e-04 4.590 7.160

411.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.1	+5.3	+6.1

H298 (kcal/mol) = 0.21
S298 (cal/mol*K) = -2.04
G298 (kcal/mol) = 0.82

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H6(105), C4H7(52); ! Exact match found for rate rule [C_methane;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C(3)+C4H6(105)=CH3(4)+C4H7(52) 2.236e-02 4.340 5.700

412.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.9	+4.7	+5.3

Arrhenius(A=(0.00561445,'m^3/(mol*s)'), n=2.48779, Ea=(25.9734,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-HHH]""")

H298 (kcal/mol) = -9.06
S298 (cal/mol*K) = -26.82
G298 (kcal/mol) = -1.06

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(146); C4H7(52), C5H10(146); ! Estimated using an average for rate rule [Cds_Cds;CsJ-HHH] CH3(4)+C4H7(52)=C5H10(146) 5.614e+03 2.488 6.208

413.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.9	+4.8	+5.3

Arrhenius(A=(0.0284663,'m^3/(mol*s)'), n=2.28106, Ea=(27.0847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-HHH]""")

H298 (kcal/mol) = -10.27
S298 (cal/mol*K) = -22.27
G298 (kcal/mol) = -3.63

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(147); C4H7(52), C5H10(147); ! Estimated using an average for rate rule [Cd_R;CsJ-HHH] CH3(4)+C4H7(52)=C5H10(147) 2.847e+04 2.281 6.473

414.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [C_methyl;C_rad/H/CdCs]""")

H298 (kcal/mol) = -74.80
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = -63.87

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C5H10(148); C4H7(52), C5H10(148); ! Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [C_methyl;C_rad/H/CdCs] CH3(4)+C4H7(52)=C5H10(148) 2.920e+13 0.180 0.124

415.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -90.87
S298 (cal/mol*K) = -13.47
G298 (kcal/mol) = -86.86

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(145), C4H7(52); ! Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C4H8(145)=CH3(4)+C4H7(52) 3.620e+12 0.000 0.000

416.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.2	+6.3	+7.0

Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H\Cs;CH2_triplet] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -22.57
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -22.38

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H\Cs;CH2_triplet] ! Multiplied by reaction path degeneracy 6 CH2(7)+C4H8(43)=CH3(4)+C4H7(52) 5.838e+00 3.867 5.322

417.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.0	+3.1	+4.5	+5.4

Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")

H298 (kcal/mol) = 4.19
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 4.22

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] CH3(4)+C4H7(52)=C(3)+C4H6(143) 9.150e-03 4.340 8.400

418.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.9	+4.8	+5.3

Arrhenius(A=(0.0284663,'m^3/(mol*s)'), n=2.28106, Ea=(27.0847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-HHH]""")

H298 (kcal/mol) = -9.06
S298 (cal/mol*K) = -27.12
G298 (kcal/mol) = -0.97

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(149); C4H7(52), C5H10(149); ! Estimated using an average for rate rule [Cd_R;CsJ-HHH] CH3(4)+C4H7(52)=C5H10(149) 2.847e+04 2.281 6.473

419.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

Arrhenius(A=(1.02e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cd]""")

H298 (kcal/mol) = -75.75
S298 (cal/mol*K) = -34.82
G298 (kcal/mol) = -65.37

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C5H10(44); C4H7(52), C5H10(44); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cd] CH3(4)+C4H7(52)=C5H10(44) 1.020e+14 -0.320 -0.130

420.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.7	+5.1	+5.3

Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -41.35

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C2H5(5)+C4H7(52)=C4H6(140)+ethane(1) 9.640e+11 0.000 6.000

421.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.1	+6.0	+6.0

Arrhenius(A=(2.35552e+06,'m^3/(mol*s)'), n=-0.116667, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -49.06
S298 (cal/mol*K) = -4.44
G298 (kcal/mol) = -47.74

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C4H7(52), C4H8(27); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H7(52)=C2H4(8)+C4H8(27) 2.356e+12 -0.117 -0.275

422.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.4	+7.5	+7.6

Arrhenius(A=(430158,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -76.66

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C2H4(9)+C4H8(57)=C2H5(5)+C4H7(52) 4.302e+11 0.608 0.456

423.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.2	+7.2	+7.2

Arrhenius(A=(6.67251e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -15.58
G298 (kcal/mol) = -73.91

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C2H4(9)+C4H8(144)=C2H5(5)+C4H7(52) 6.673e+13 -0.192 -0.001

424.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.9	+5.9	+6.6

Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -3.76

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(105), C4H7(52); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H6(105)+ethane(1)=C2H5(5)+C4H7(52) 4.248e-02 4.340 3.400

425.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.2	+4.0	+4.5

Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")

H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = 2.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(150); C4H7(52), C6H12(150); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C2H5(5)+C4H7(52)=C6H12(150) 1.399e+03 2.421 5.401

426.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = -1.05

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(151); C4H7(52), C6H12(151); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C2H5(5)+C4H7(52)=C6H12(151) 3.194e+03 2.443 5.124

427.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.5	+7.4	+7.3

Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs]""")

H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -61.29

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C6H12(152); C4H7(52), C6H12(152); ! Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs] C2H5(5)+C4H7(52)=C6H12(152) 9.793e+14 -0.525 -0.250

428.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = -7.03
G298 (kcal/mol) = -50.08

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C4H7(52), C4H8(43); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H7(52)=C2H4(8)+C4H8(43) 6.870e+13 -0.350 -0.130

429.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -76.66

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C4H8(145)=C2H5(5)+C4H7(52) 4.727e+11 0.419 0.065

430.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+4.5	+5.6	+6.3

Arrhenius(A=(0.02388,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_rad/NonDeC] for rate rule [C/H3/Cs\H3;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(143), C4H7(52); ! Estimated using template [C/H3/Cs;Cd_rad/NonDeC] for rate rule [C/H3/Cs\H3;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 6 C4H6(143)+ethane(1)=C2H5(5)+C4H7(52) 2.388e-02 4.340 4.100

431.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 2.41

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(153); C4H7(52), C6H12(153); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C2H5(5)+C4H7(52)=C6H12(153) 3.194e+03 2.443 5.124

432.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.3	+7.3

Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")

H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C6H12(46); C4H7(52), C6H12(46); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C2H5(5)+C4H7(52)=C6H12(46) 2.050e+13 0.000 -0.130

433.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.8

Arrhenius(A=(257574,'m^3/(mol*s)'), n=0.46, Ea=(5.49382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methyl;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -84.91
S298 (cal/mol*K) = -15.10
G298 (kcal/mol) = -80.41

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_methyl;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 CH3(4)+C4H8(57)=C(3)+C4H7(52) 2.576e+11 0.460 1.313

434.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.1	+7.0	+6.9

Arrhenius(A=(1.314e+15,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -82.26
S298 (cal/mol*K) = -15.43
G298 (kcal/mol) = -77.66

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_methyl;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 CH3(4)+C4H8(144)=C(3)+C4H7(52) 1.314e+15 -0.680 0.000

435.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.5	+0.2	+2.8	+4.2

Arrhenius(A=(0.0424,'cm^3/(mol*s)'), n=4.34, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/CdCs] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 19.72
S298 (cal/mol*K) = 4.86
G298 (kcal/mol) = 18.27

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H7(52), C4H8(27); ! Exact match found for rate rule [C_methane;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 4 C(3)+C4H7(52)=C4H8(27)+CH3(4) 4.240e-02 4.340 24.900

436.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.4	+6.3	+6.3

Arrhenius(A=(2.3e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -84.91
S298 (cal/mol*K) = -15.10
G298 (kcal/mol) = -80.41

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 CH3(4)+C4H8(145)=C(3)+C4H7(52) 2.300e+13 -0.320 0.000

437.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.3	+5.6	+6.4

Arrhenius(A=(0.144,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;C_methyl] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -16.61
S298 (cal/mol*K) = -2.27
G298 (kcal/mol) = -15.93

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H8(43), C4H7(52); ! Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;C_methyl] ! Multiplied by reaction path degeneracy 6 CH3(4)+C4H8(43)=C(3)+C4H7(52) 1.440e-01 4.250 7.530

438.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+5.5	+6.0	+6.2

Arrhenius(A=(7.24016e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cdpri_Csrad] for rate rule [H_rad;Cdpri_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.13
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -47.02

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H7(52), C4H6(140); ! Estimated using template [Y_rad;Cdpri_Csrad] for rate rule [H_rad;Cdpri_Csrad] ! Multiplied by reaction path degeneracy 2 H(6)+C4H7(52)=H2(12)+C4H6(140) 7.240e+12 0.000 6.000

439.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+4.6	+5.4	+5.9

H298 (kcal/mol) = -0.39
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = 1.92

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H6(105), C4H7(52); ! Exact match found for rate rule [H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 H2(12)+C4H6(105)=H(6)+C4H7(52) 9.460e+03 2.560 5.030

440.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+6.2	+6.6	+6.8

Arrhenius(A=(21532.1,'m^3/(mol*s)'), n=0.855965, Ea=(12.8873,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;HJ]""")

H298 (kcal/mol) = -19.90
S298 (cal/mol*K) = -14.22
G298 (kcal/mol) = -15.66

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(57); C4H7(52), C4H8(57); ! Estimated using an average for rate rule [Cds_Cds;HJ] H(6)+C4H7(52)=C4H8(57) 2.153e+10 0.856 3.080

441.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.4	+5.9	+6.1

Arrhenius(A=(1.51327e+06,'m^3/(mol*s)'), n=0.167183, Ea=(24.0157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;HJ]""")

H298 (kcal/mol) = -22.55
S298 (cal/mol*K) = -13.88
G298 (kcal/mol) = -18.41

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(144); C4H7(52), C4H8(144); ! Estimated using an average for rate rule [Cd_R;HJ] H(6)+C4H7(52)=C4H8(144) 1.513e+12 0.167 5.740

442.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [H_rad;C_rad/H/OneDeC] for rate rule [H_rad;C_rad/H/CdCs]""")

H298 (kcal/mol) = -85.09
S298 (cal/mol*K) = -24.45
G298 (kcal/mol) = -77.80

! Template reaction: R_Recombination ! Flux pairs: H(6), C4H8(27); C4H7(52), C4H8(27); ! Estimated using template [H_rad;C_rad/H/OneDeC] for rate rule [H_rad;C_rad/H/CdCs] H(6)+C4H7(52)=C4H8(27) 2.920e+13 0.180 0.124

443.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+5.2	+6.5	+7.2

Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")

H298 (kcal/mol) = 4.79
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 3.12

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(6)+C4H7(52)=H2(12)+C4H6(143) 3.860e-01 4.340 6.300

444.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.4	+5.9	+6.1

Arrhenius(A=(1.51327e+06,'m^3/(mol*s)'), n=0.167183, Ea=(24.0157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;HJ]""")

H298 (kcal/mol) = -19.90
S298 (cal/mol*K) = -14.22
G298 (kcal/mol) = -15.66

! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(145); C4H7(52), C4H8(145); ! Estimated using an average for rate rule [Cd_R;HJ] H(6)+C4H7(52)=C4H8(145) 1.513e+12 0.167 5.740

445.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cd]""")

H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.04
G298 (kcal/mol) = -80.14

! Template reaction: R_Recombination ! Flux pairs: H(6), C4H8(43); C4H7(52), C4H8(43); ! Exact match found for rate rule [H_rad;C_rad/H2/Cd] H(6)+C4H7(52)=C4H8(43) 2.920e+13 0.180 0.124

446.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -17.34
G298 (kcal/mol) = -86.14

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(52); C4H8(57), C2H4(8); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C2H3(13)=C2H4(8)+C4H7(52) 2.584e+13 -0.140 1.200

447.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -17.68
G298 (kcal/mol) = -83.38

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(52); C4H8(144), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C2H3(13)=C2H4(8)+C4H7(52) 9.120e+14 -0.700 0.000

448.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -50.90

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(54)=C2H4(8)+C4H7(52) 1.668e+13 -0.192 -0.001

449.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -68.57
S298 (cal/mol*K) = -11.34
G298 (kcal/mol) = -65.19

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C2H5(5), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(105)=C2H4(8)+C4H7(52) 4.560e+14 -0.700 0.000

450.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.5	+6.2	+6.7

Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -7.11
G298 (kcal/mol) = -23.99

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C2H3(13)=C2H4(8)+C4H7(52) 1.692e-02 4.340 -1.200

451.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.7	+2.6	+3.8	+4.6

Arrhenius(A=(7680,'cm^3/(mol*s)'), n=2.41, Ea=(48.8691,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -8.36
S298 (cal/mol*K) = -29.93
G298 (kcal/mol) = 0.56

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C6H11(154); C4H7(52), C6H11(154); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C4H7(52)=C6H11(154) 7.680e+03 2.410 11.680

452.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -56.17
S298 (cal/mol*K) = 15.53
G298 (kcal/mol) = -60.80

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(155), C2H4(8); C6H11(155), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H11(155)=C2H4(8)+C4H7(52) 1.000e+13 0.000 0.000

453.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -58.18
S298 (cal/mol*K) = 20.08
G298 (kcal/mol) = -64.17

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(156), C2H4(8); C6H11(156), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H11(156)=C2H4(8)+C4H7(52) 2.000e+13 0.000 0.000

454.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.2	-3.6	-0.5	+1.1

H298 (kcal/mol) = -4.67
S298 (cal/mol*K) = -35.03
G298 (kcal/mol) = 5.77

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C6H11(157); C4H7(52), C6H11(157); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db] ! Multiplied by reaction path degeneracy 12 C2H4(8)+C4H7(52)=C6H11(157) 8.304e+11 0.000 43.720

455.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -17.34
G298 (kcal/mol) = -86.14

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(52); C4H8(145), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C2H3(13)=C2H4(8)+C4H7(52) 2.420e+12 0.000 0.000

456.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.9	+6.4

Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -21.65

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C2H3(13)=C2H4(8)+C4H7(52) 1.332e-02 4.340 0.100

457.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+3.3	+4.6	+5.3

Arrhenius(A=(44200,'cm^3/(mol*s)'), n=2.41, Ea=(49.8733,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -9.31
S298 (cal/mol*K) = -28.08
G298 (kcal/mol) = -0.94

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C6H11(158); C4H7(52), C6H11(158); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C4H7(52)=C6H11(158) 4.420e+04 2.410 11.920

458.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -58.18
S298 (cal/mol*K) = 20.38
G298 (kcal/mol) = -64.26

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(159), C2H4(8); C6H11(159), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H11(159)=C2H4(8)+C4H7(52) 1.000e+13 0.000 0.000

459.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

H298 (kcal/mol) = -4.26
S298 (cal/mol*K) = -38.44
G298 (kcal/mol) = 7.19

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C6H11(160); C4H7(52), C6H11(160); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd] ! Multiplied by reaction path degeneracy 8 C2H4(8)+C4H7(52)=C6H11(160) 5.536e+11 0.000 43.720

460.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.6	+7.7	+7.8

Arrhenius(A=(925739,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -9.39
G298 (kcal/mol) = -81.51

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [H_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 H(6)+C4H8(57)=H2(12)+C4H7(52) 9.257e+11 0.550 0.023

461.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4.332e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -81.66
S298 (cal/mol*K) = -9.72
G298 (kcal/mol) = -78.76

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(144), C4H7(52); ! Exact match found for rate rule [H_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 H(6)+C4H8(144)=H2(12)+C4H7(52) 4.332e+13 0.000 0.000

462.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.3	+0.8	+3.2	+4.6

Arrhenius(A=(0.0458,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H/CdCs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 19.12
S298 (cal/mol*K) = -0.85
G298 (kcal/mol) = 19.37

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H7(52), C4H8(27); ! Exact match found for rate rule [H2;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 2 H2(12)+C4H7(52)=C4H8(27)+H(6) 4.580e-02 4.340 22.200

463.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.9	+6.9	+6.9

Arrhenius(A=(7.24e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -9.39
G298 (kcal/mol) = -81.51

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(145), C4H7(52); ! Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 H(6)+C4H8(145)=H2(12)+C4H7(52) 7.240e+12 0.000 0.000

464.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+6.3	+7.2	+7.7

Arrhenius(A=(6720,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;H_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -16.01
S298 (cal/mol*K) = 3.44
G298 (kcal/mol) = -17.03

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H8(43), C4H7(52); ! Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;H_rad] ! Multiplied by reaction path degeneracy 6 H(6)+C4H8(43)=H2(12)+C4H7(52) 6.720e+03 3.140 4.290

465.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -8.83
G298 (kcal/mol) = -53.16

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C4H7(52)=CCC(10)+C4H6(30) 6.900e+13 -0.350 0.000

466.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.7	+5.1	+5.3

Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -41.35

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C3H7(14)+C4H7(52)=CCC(10)+C4H6(140) 9.640e+11 0.000 6.000

467.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -52.00
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = -51.25

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C4H7(52), C4H8(27); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(52)=C4H8(27)+C3H6(18) 1.526e+12 0.000 -0.550

468.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -17.71
G298 (kcal/mol) = -73.28

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(20)+C4H8(57)=C3H7(14)+C4H7(52) 2.151e+11 0.608 0.456

469.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -75.90
S298 (cal/mol*K) = -18.05
G298 (kcal/mol) = -70.53

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C4H8(144)=C3H7(14)+C4H7(52) 3.336e+13 -0.192 -0.001

470.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.8	+6.9	+6.9

Arrhenius(A=(1.84541e+07,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -76.66

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C3H6(21)+C4H8(57)=C3H7(14)+C4H7(52) 1.845e+13 -0.070 1.200

471.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.4	+7.3	+7.3

Arrhenius(A=(2.76e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -15.58
G298 (kcal/mol) = -73.91

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C3H6(21)+C4H8(144)=C3H7(14)+C4H7(52) 2.760e+14 -0.350 0.000

472.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.2	+0.8	+3.1	+4.4

Arrhenius(A=(0.027,'cm^3/(mol*s)'), n=4.34, Ea=(89.1192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H/CdCs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = 16.01
S298 (cal/mol*K) = 5.01
G298 (kcal/mol) = 14.52

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C4H7(52), C4H8(27); ! Exact match found for rate rule [C/H3/Cs;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C4H7(52)=C4H8(27)+C3H6(21) 2.700e-02 4.340 21.300

473.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -3.76

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C4H6(105), C4H7(52); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 CCC(10)+C4H6(105)=C3H7(14)+C4H7(52) 1.866e-04 4.870 3.500

474.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.2	+4.0	+4.5

Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")

H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = 2.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(161); C4H7(52), C7H14(161); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C3H7(14)+C4H7(52)=C7H14(161) 1.399e+03 2.421 5.401

475.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = -1.05

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(162); C4H7(52), C7H14(162); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C3H7(14)+C4H7(52)=C7H14(162) 3.194e+03 2.443 5.124

476.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.5	+7.4	+7.3

Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs]""")

H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -61.29

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C7H14(163); C4H7(52), C7H14(163); ! Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs] C3H7(14)+C4H7(52)=C7H14(163) 9.793e+14 -0.525 -0.250

477.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -53.59

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C4H7(52), C4H8(43); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(52)=C3H6(18)+C4H8(43) 2.900e+12 0.000 -0.130

478.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -17.71
G298 (kcal/mol) = -73.28

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C4H8(145)=C3H7(14)+C4H7(52) 2.363e+11 0.419 0.065

479.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -76.66

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C4H8(145)=C3H7(14)+C4H7(52) 5.800e+12 0.000 0.000

480.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.5	+4.6	+5.3

Arrhenius(A=(0.00348,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -2.42
G298 (kcal/mol) = -12.18

! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 12 C3H6(21)+C4H8(43)=C3H7(14)+C4H7(52) 3.480e-03 4.340 5.000

481.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 8.79

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H7(14)+C4H7(52)=CCC(10)+C4H6(143) 1.280e-03 4.340 9.700

482.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 2.41

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(164); C4H7(52), C7H14(164); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C3H7(14)+C4H7(52)=C7H14(164) 3.194e+03 2.443 5.124

483.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.3	+7.3

Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")

H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C7H14(165); C4H7(52), C7H14(165); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C3H7(14)+C4H7(52)=C7H14(165) 2.050e+13 0.000 -0.130

484.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.5	+5.7

Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -51.64

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C2H4(8); C4H7(52), C4H6(140); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C4H7(52)+C2H3(13)=C2H4(8)+C4H6(140) 2.410e+12 0.000 6.000

485.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -50.74
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = -49.07

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C4H7(52), C4H8(27); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C2H3(13)=C#C(25)+C4H8(27) 1.526e+12 0.000 -0.550

486.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.4	+7.5	+7.6

Arrhenius(A=(430158,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -13.21
G298 (kcal/mol) = -87.37

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(52); C4H8(57), C2H3(13); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C2H2(26)+C4H8(57)=C4H7(52)+C2H3(13) 4.302e+11 0.608 0.456

487.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.2	+7.2	+7.2

H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -13.55
G298 (kcal/mol) = -84.62

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(52); C4H8(144), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C2H2(26)+C4H8(144)=C4H7(52)+C2H3(13) 6.673e+13 -0.192 -0.001

488.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+3.2	+4.5	+5.4

Arrhenius(A=(0.001016,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = -25.22

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C4H8(27), C4H7(52); ! Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 4 C4H8(27)+C2H2(26)=C4H7(52)+C2H3(13) 1.016e-03 4.590 7.160

489.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.0	+5.2	+5.9

Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -6.54

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H7(52), C4H6(105); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C2H3(13)=C2H4(8)+C4H6(105) 1.850e-02 4.340 6.100

490.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.8	+5.4	+5.7

Arrhenius(A=(0.00972165,'m^3/(mol*s)'), n=2.4093, Ea=(8.17985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-H]""")

H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.33
G298 (kcal/mol) = -12.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(166); C4H7(52), C6H10(166); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-H] C4H7(52)+C2H3(13)=C6H10(166) 9.722e+03 2.409 1.955

491.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.7	+5.3	+5.7

Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")

H298 (kcal/mol) = -21.77
S298 (cal/mol*K) = -24.77
G298 (kcal/mol) = -14.39

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(167); C4H7(52), C6H10(167); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C4H7(52)+C2H3(13)=C6H10(167) 1.308e+04 2.410 3.043

492.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

H298 (kcal/mol) = -86.09
S298 (cal/mol*K) = -40.89
G298 (kcal/mol) = -73.91

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C6H10(168); C4H7(52), C6H10(168); ! Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [Cd_pri_rad;C_rad/H/CdCs] C4H7(52)+C2H3(13)=C6H10(168) 2.920e+13 0.180 0.124

493.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -51.41

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C4H7(52), C4H8(43); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C2H3(13)=C#C(25)+C4H8(43) 2.277e+06 1.870 -1.110

494.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -13.21
G298 (kcal/mol) = -87.37

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(52); C4H8(145), C2H3(13); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C2H2(26)+C4H8(145)=C4H7(52)+C2H3(13) 4.727e+11 0.419 0.065

495.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+5.5	+6.6	+7.3

Arrhenius(A=(1.16753e-05,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] Multiplied by reaction path degeneracy 12""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = -22.88

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C4H8(43), C4H7(52); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] ! Multiplied by reaction path degeneracy 12 C2H2(26)+C4H8(43)=C4H7(52)+C2H3(13) 1.168e+01 3.867 5.322

496.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -1.50

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H7(52), C4H6(143); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_pri_rad] C4H7(52)+C2H3(13)=C2H4(8)+C4H6(143) 8.420e-01 3.500 9.670

497.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.7	+5.3	+5.7

Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")

H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.63
G298 (kcal/mol) = -12.28

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(169); C4H7(52), C6H10(169); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C4H7(52)+C2H3(13)=C6H10(169) 1.308e+04 2.410 3.043

498.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5.86966e+07,'m^3/(mol*s)'), n=-0.0328125, Ea=(-0.040271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd]""")

H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -37.30
G298 (kcal/mol) = -75.84

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C6H10(170); C4H7(52), C6H10(170); ! Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd] C4H7(52)+C2H3(13)=C6H10(170) 5.870e+13 -0.033 -0.010

499.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -52.23

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C2H3(13)=C#C(25)+C4H7(52) 1.295e+11 0.321 1.090

500.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -70.25
S298 (cal/mol*K) = -12.52
G298 (kcal/mol) = -66.52

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C2H3(13), C#C(25); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(105)+C2H3(13)=C#C(25)+C4H7(52) 6.447e+06 1.902 -1.131

501.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.0	+2.9	+4.2	+5.1

Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.61
S298 (cal/mol*K) = -6.45
G298 (kcal/mol) = -45.69

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C4H8(27), C4H7(52); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C2H(31)=C#C(25)+C4H7(52) 5.080e-04 4.590 7.160

502.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.7	+2.8	+4.2	+4.9

Arrhenius(A=(24600,'cm^3/(mol*s)'), n=2.41, Ea=(53.6389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -9.24
S298 (cal/mol*K) = -30.92
G298 (kcal/mol) = -0.03

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C6H9(171); C4H7(52), C6H9(171); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C#C(25)+C4H7(52)=C6H9(171) 2.460e+04 2.410 12.820

503.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.08
S298 (cal/mol*K) = 14.80
G298 (kcal/mol) = -59.49

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(172), C#C(25); C6H9(172), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(172)=C#C(25)+C4H7(52) 1.000e+13 0.000 0.000

504.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -55.74
S298 (cal/mol*K) = 19.35
G298 (kcal/mol) = -61.51

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(173), C#C(25); C6H9(173), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H9(173)=C#C(25)+C4H7(52) 2.000e+13 0.000 0.000

505.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.2	+6.3	+7.0

Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -43.35

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C2H(31)+C4H8(43)=C#C(25)+C4H7(52) 5.838e+00 3.867 5.322

506.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+3.8	+5.1	+5.8

Arrhenius(A=(476000,'cm^3/(mol*s)'), n=2.26, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-H;CsJ-CdHH from training reaction 44 Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -27.33
G298 (kcal/mol) = -1.96

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C6H9(174); C4H7(52), C6H9(174); ! Ct-H_Ct-H;CsJ-CdHH from training reaction 44 ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C#C(25)+C4H7(52)=C6H9(174) 4.760e+05 2.260 12.300

507.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.74
S298 (cal/mol*K) = 19.65
G298 (kcal/mol) = -61.60

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(175), C#C(25); C6H9(175), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(175)=C#C(25)+C4H7(52) 1.000e+13 0.000 0.000

509.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.5	+5.7

Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")

H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -52.46

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H7(52), C4H6(140); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C4H7(52)+C3H5(32)=C3H6(18)+C4H6(140) 2.410e+12 0.000 6.000

510.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.0	+6.0	+5.9

Arrhenius(A=(7.63e+11,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad]""")

H298 (kcal/mol) = -52.45
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = -51.57

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C4H7(52), C4H8(27); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] C4H7(52)+C3H5(32)=C4H8(27)+C#CC(38) 7.630e+11 0.000 -0.550

511.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.5	+6.6

Arrhenius(A=(8.3513e+06,'m^3/(mol*s)'), n=-0.07, Ea=(4.69445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -61.70
S298 (cal/mol*K) = -13.99
G298 (kcal/mol) = -57.53

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(52); C4H8(57), C3H5(32); ! Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C3H4(41)=C4H7(52)+C3H5(32) 8.351e+12 -0.070 1.122

512.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.1	+7.0	+7.0

Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -59.05
S298 (cal/mol*K) = -14.33
G298 (kcal/mol) = -54.78

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(52); C4H8(144), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C3H4(41)=C4H7(52)+C3H5(32) 1.374e+14 -0.350 -0.130

513.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.6	+1.1	+3.0	+4.1

Arrhenius(A=(3.23846e-09,'m^3/(mol*s)'), n=4.34, Ea=(65.6888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_rad/H/CdCs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -3.49
S298 (cal/mol*K) = 3.76
G298 (kcal/mol) = -4.61

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C4H7(52), C4H8(27); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C3H5(32)=C4H8(27)+C3H4(41) 3.238e-03 4.340 15.700

514.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.0	+2.9	+4.2	+5.1

Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -22.49

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C4H8(27), C4H7(52); ! Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C3H4(42)=C4H7(52)+C3H5(32) 5.080e-04 4.590 7.160

515.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.0	+5.2	+5.9

H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -7.36

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(52), C4H6(105); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C3H5(32)=C3H6(18)+C4H6(105) 1.850e-02 4.340 6.100

516.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.8	+5.4	+5.7

Arrhenius(A=(0.00972165,'m^3/(mol*s)'), n=2.4093, Ea=(8.17985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-H]""")

H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.33
G298 (kcal/mol) = -12.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(176); C4H7(52), C7H12(176); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-H] C4H7(52)+C3H5(32)=C7H12(176) 9.722e+03 2.409 1.955

517.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.7	+5.3	+5.7

Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")

H298 (kcal/mol) = -21.77
S298 (cal/mol*K) = -24.77
G298 (kcal/mol) = -14.39

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(177); C4H7(52), C7H12(177); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C4H7(52)+C3H5(32)=C7H12(177) 1.308e+04 2.410 3.043

518.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

H298 (kcal/mol) = -86.09
S298 (cal/mol*K) = -40.89
G298 (kcal/mol) = -73.91

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C7H12(178); C4H7(52), C7H12(178); ! Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [Cd_pri_rad;C_rad/H/CdCs] C4H7(52)+C3H5(32)=C7H12(178) 2.920e+13 0.180 0.124

519.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")

H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -5.54
G298 (kcal/mol) = -53.91

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C4H7(52), C4H8(43); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C4H7(52)+C3H5(32)=C#CC(38)+C4H8(43) 1.138e+06 1.870 -1.110

520.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -61.70
S298 (cal/mol*K) = -13.99
G298 (kcal/mol) = -57.53

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(52); C4H8(145), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C3H4(41)=C4H7(52)+C3H5(32) 2.900e+12 0.000 -0.130

521.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.0	+1.5	+3.4	+4.5

Arrhenius(A=(5.47587e-09,'m^3/(mol*s)'), n=4.34, Ea=(61.6094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_rad/H2/Cd] for rate rule [C/H3/OneDe;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = 1.17
G298 (kcal/mol) = -6.95

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C4H7(52), C4H8(43); ! Estimated using template [C/H3/OneDe;C_rad/H2/Cd] for rate rule [C/H3/OneDe;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C3H5(32)=C3H4(41)+C4H8(43) 5.476e-03 4.340 14.725

522.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.2	+6.3	+7.0

Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C4H8(43), C4H7(52); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+C4H8(43)=C4H7(52)+C3H5(32) 5.838e+00 3.867 5.322

523.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(52), C4H6(143); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad] C4H7(52)+C3H5(32)=C3H6(18)+C4H6(143) 8.420e-01 3.500 9.670

524.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.7	+5.3	+5.7

Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")

H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.63
G298 (kcal/mol) = -12.28

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(179); C4H7(52), C7H12(179); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C4H7(52)+C3H5(32)=C7H12(179) 1.308e+04 2.410 3.043

525.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -38.68
G298 (kcal/mol) = -75.43

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C7H12(180); C4H7(52), C7H12(180); ! Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd] C4H7(52)+C3H5(32)=C7H12(180) 5.870e+13 -0.033 -0.010

526.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 5""")

H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -53.57

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 5 C4H7(28)+C4H7(52)=C4H8(27)+C4H6(30) 1.150e+14 -0.350 0.000

527.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.7	+5.1	+5.3

Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -41.76

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C4H7(28)+C4H7(52)=C4H8(27)+C4H6(140) 9.640e+11 0.000 6.000

528.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.3	+7.4	+7.5

Arrhenius(A=(376389,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 7""")

H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = -51.20

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 7 C4H6(54)+C4H8(57)=C4H7(28)+C4H7(52) 3.764e+11 0.608 0.456

529.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -49.64
S298 (cal/mol*K) = -4.02
G298 (kcal/mol) = -48.45

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(144), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C4H6(54)=C4H7(28)+C4H7(52) 3.336e+13 -0.192 -0.001

530.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(52); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C4H6(34)=C4H7(28)+C4H7(52) 2.584e+13 -0.140 1.200

531.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -84.21

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(52); C4H8(144), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C4H6(34)=C4H7(28)+C4H7(52) 9.120e+14 -0.700 0.000

532.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -54.94
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = -54.77

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(54)=C4H7(28)+C4H7(52) 4.727e+11 0.419 0.065

533.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

H298 (kcal/mol) = -71.34
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -69.06

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(105)=C4H7(28)+C4H7(52) 4.840e+12 0.000 0.000

534.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -68.69
S298 (cal/mol*K) = -10.75
G298 (kcal/mol) = -65.49

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C4H6(105)=C4H7(28)+C4H7(52) 4.560e+14 -0.700 0.000

535.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.6	-0.1	+2.4	+3.8

Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(100.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs]""")

H298 (kcal/mol) = 23.91
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = 22.49

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C4H7(52), C4H8(27); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs] C4H7(28)+C4H7(52)=C4H8(27)+C4H6(55) 1.260e-02 4.340 23.910

536.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.5	+6.2	+6.7

Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -24.81

! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C4H6(34)=C4H7(28)+C4H7(52) 1.692e-02 4.340 -1.200

537.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.6	+5.6	+6.3

H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -3.34

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C4H6(105), C4H7(52); ! Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C4H6(105)=C4H7(28)+C4H7(52) 2.124e-02 4.340 3.400

538.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.0	+1.6	+3.0	+3.8

Arrhenius(A=(1850,'cm^3/(mol*s)'), n=2.41, Ea=(55.0614,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdCsH]""")

H298 (kcal/mol) = -6.23
S298 (cal/mol*K) = -34.61
G298 (kcal/mol) = 4.08

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(181); C4H7(52), C8H14(181); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdCsH] C4H7(28)+C4H7(52)=C8H14(181) 1.850e+03 2.410 13.160

539.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.3

Arrhenius(A=(3860,'cm^3/(mol*s)'), n=2.41, Ea=(47.5721,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdCsH]""")

H298 (kcal/mol) = -8.24
S298 (cal/mol*K) = -30.74
G298 (kcal/mol) = 0.92

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(182); C4H7(52), C8H14(182); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdCsH] C4H7(28)+C4H7(52)=C8H14(182) 3.860e+03 2.410 11.370

540.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.2	+4.0	+4.5

Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")

H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = 2.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(183); C4H7(52), C8H14(183); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C4H7(28)+C4H7(52)=C8H14(183) 1.399e+03 2.421 5.401

541.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = -1.05

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(184); C4H7(52), C8H14(184); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C4H7(28)+C4H7(52)=C8H14(184) 3.194e+03 2.443 5.124

542.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -56.29
S298 (cal/mol*K) = 16.34
G298 (kcal/mol) = -61.16

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(185), C4H7(28); C8H14(185), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(185)=C4H7(28)+C4H7(52) 1.000e+13 0.000 0.000

543.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -58.30
S298 (cal/mol*K) = 20.90
G298 (kcal/mol) = -64.53

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(186), C4H7(28); C8H14(186), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H14(186)=C4H7(28)+C4H7(52) 2.000e+13 0.000 0.000

544.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -58.30
S298 (cal/mol*K) = 20.21
G298 (kcal/mol) = -64.33

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(187), C4H7(28); C8H14(187), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(187)=C4H7(28)+C4H7(52) 1.000e+13 0.000 0.000

545.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -60.31
S298 (cal/mol*K) = 24.77
G298 (kcal/mol) = -67.69

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(188), C4H7(28); C8H14(188), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H14(188)=C4H7(28)+C4H7(52) 2.000e+13 0.000 0.000

546.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -4.14
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = 7.78

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(189); C4H7(52), C8H14(189); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] ! Multiplied by reaction path degeneracy 4 C4H7(28)+C4H7(52)=C8H14(189) 2.768e+11 0.000 43.720

547.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

H298 (kcal/mol) = -4.14
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = 7.78

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(190); C4H7(52), C8H14(190); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H] ! Multiplied by reaction path degeneracy 4 C4H7(28)+C4H7(52)=C8H14(190) 2.768e+11 0.000 43.720

548.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.5	+7.4	+7.3

Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs]""")

H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -61.29

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C8H14(191); C4H7(52), C8H14(191); ! Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs] C4H7(28)+C4H7(52)=C8H14(191) 9.793e+14 -0.525 -0.250

549.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = -10.04
G298 (kcal/mol) = -55.91

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H6(30); C4H7(52), C4H8(43); ! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(52)=C4H6(30)+C4H8(43) 2.900e+12 0.000 -0.130

550.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = -51.20

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(145), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C4H6(54)=C4H7(28)+C4H7(52) 2.363e+11 0.419 0.065

551.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(52); C4H8(145), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C4H6(34)=C4H7(28)+C4H7(52) 2.420e+12 0.000 0.000

552.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+4.9	+5.7	+6.2

Arrhenius(A=(0.00756,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15

! Template reaction: H_Abstraction ! Flux pairs: C4H6(55), C4H7(28); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 6 C4H6(55)+C4H8(43)=C4H7(28)+C4H7(52) 7.560e-03 4.340 -0.200

553.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.9	+6.4

Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -22.47

! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H6(34)+C4H8(43)=C4H7(28)+C4H7(52) 1.332e-02 4.340 0.100

554.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(28)+C4H7(52)=C4H8(27)+C4H6(143) 1.280e-03 4.340 9.700

555.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+2.3	+3.7	+4.5

Arrhenius(A=(10600,'cm^3/(mol*s)'), n=2.41, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH]""")

H298 (kcal/mol) = -7.98
S298 (cal/mol*K) = -32.76
G298 (kcal/mol) = 1.78

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(192); C4H7(52), C8H14(192); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH] C4H7(28)+C4H7(52)=C8H14(192) 1.060e+04 2.410 13.400

556.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+3.0	+4.3	+5.0

Arrhenius(A=(22200,'cm^3/(mol*s)'), n=2.41, Ea=(48.5762,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdHH]""")

H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -28.89
G298 (kcal/mol) = -0.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(193); C4H7(52), C8H14(193); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdHH] C4H7(28)+C4H7(52)=C8H14(193) 2.220e+04 2.410 11.610

557.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 2.41

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(194); C4H7(52), C8H14(194); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C4H7(28)+C4H7(52)=C8H14(194) 3.194e+03 2.443 5.124

558.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -58.30
S298 (cal/mol*K) = 21.20
G298 (kcal/mol) = -64.62

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(195), C4H7(28); C8H14(195), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(195)=C4H7(28)+C4H7(52) 1.000e+13 0.000 0.000

559.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -60.31
S298 (cal/mol*K) = 25.07
G298 (kcal/mol) = -67.78

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(196), C4H7(28); C8H14(196), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(196)=C4H7(28)+C4H7(52) 1.000e+13 0.000 0.000

560.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.3	+7.3

Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")

H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C8H14(197); C4H7(52), C8H14(197); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C4H7(28)+C4H7(52)=C8H14(197) 2.050e+13 0.000 -0.130

561.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

H298 (kcal/mol) = -3.73
S298 (cal/mol*K) = -43.42
G298 (kcal/mol) = 9.21

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(198); C4H7(52), C8H14(198); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(52)=C8H14(198) 1.384e+11 0.000 43.720

562.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

H298 (kcal/mol) = -3.73
S298 (cal/mol*K) = -43.42
G298 (kcal/mol) = 9.21

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(199); C4H7(52), C8H14(199); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(52)=C8H14(199) 1.384e+11 0.000 43.720

563.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = -53.48

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(50)+C4H7(52)=C4H6(30)+CC1CC1(93) 6.900e+13 -0.350 0.000

564.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.7	+5.1	+5.3

Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -41.67

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C4H7(50)+C4H7(52)=C4H6(140)+CC1CC1(93) 9.640e+11 0.000 6.000

565.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.4	+6.3	+6.3

Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -39.55
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = -38.61

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C4H7(52), C4H8(27); ! Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] C4H7(50)+C4H7(52)=C4H8(27)+C4H6(87) 2.560e+13 -0.350 0.000

566.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.8	+6.8	+6.8

Arrhenius(A=(7.88814e+07,'m^3/(mol*s)'), n=-0.28, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/NonDeC;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -86.10
S298 (cal/mol*K) = -17.71
G298 (kcal/mol) = -80.83

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H/NonDeC;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C4H6(91)=C4H7(50)+C4H7(52) 7.888e+13 -0.280 1.200

567.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.0	+6.9	+6.8

Arrhenius(A=(1.266e+15,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -83.45
S298 (cal/mol*K) = -18.05
G298 (kcal/mol) = -78.08

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C4H6(91)=C4H7(50)+C4H7(52) 1.266e+15 -0.700 0.000

568.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.0	+0.9	+3.2	+4.5

Arrhenius(A=(0.02952,'cm^3/(mol*s)'), n=4.34, Ea=(87.7938,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_rad/H/CdCs] Multiplied by reaction path degeneracy 4 Ea raised from 87.5 to 87.8 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 20.91
S298 (cal/mol*K) = 7.48
G298 (kcal/mol) = 18.68

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), C4H6(91); C4H7(52), C4H8(27); ! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 4 ! Ea raised from 87.5 to 87.8 kJ/mol to match endothermicity of reaction. C4H7(50)+C4H7(52)=C4H8(27)+C4H6(91) 2.952e-02 4.340 20.983

569.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+4.2	+5.3	+6.0

H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -0.22
G298 (kcal/mol) = -3.43

! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C4H6(105), C4H7(52); ! Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 CC1CC1(93)+C4H6(105)=C4H7(50)+C4H7(52) 1.408e-03 4.605 3.450

570.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.2	+4.0	+4.5

Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")

H298 (kcal/mol) = -8.49
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 0.81

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H14(200); C4H7(52), C8H14(200); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C4H7(50)+C4H7(52)=C8H14(200) 1.399e+03 2.421 5.401

571.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.65
G298 (kcal/mol) = -0.96

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H14(201); C4H7(52), C8H14(201); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C4H7(50)+C4H7(52)=C8H14(201) 3.194e+03 2.443 5.124

572.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.5	+7.4	+7.3

Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs]""")

H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -41.05
G298 (kcal/mol) = -61.20

! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C8H14(202); C4H7(52), C8H14(202); ! Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs] C4H7(50)+C4H7(52)=C8H14(202) 9.793e+14 -0.525 -0.250

573.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+5.9	+5.9	+5.9

Arrhenius(A=(7.83e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -42.66
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -40.95

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C4H7(52), C4H8(43); ! Exact match found for rate rule [C_rad/H2/Cd;C/H/NdNd_Csrad] C4H7(50)+C4H7(52)=C4H8(43)+C4H6(87) 7.830e+11 0.000 -0.130

574.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -86.10
S298 (cal/mol*K) = -17.71
G298 (kcal/mol) = -80.83

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C4H6(91)=C4H7(50)+C4H7(52) 1.026e+14 -0.350 0.000

575.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+3.3	+4.4	+5.1

Arrhenius(A=(0.002016,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -17.80
S298 (cal/mol*K) = -4.89
G298 (kcal/mol) = -16.34

! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H6(91)=C4H7(50)+C4H7(52) 2.016e-03 4.340 4.700

576.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.91
G298 (kcal/mol) = 8.47

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(50)+C4H7(52)=C4H6(143)+CC1CC1(93) 1.280e-03 4.340 9.700

577.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.5	+5.0

Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")

H298 (kcal/mol) = -8.49
S298 (cal/mol*K) = -31.50
G298 (kcal/mol) = 0.90

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H14(203); C4H7(52), C8H14(203); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C4H7(50)+C4H7(52)=C8H14(203) 3.194e+03 2.443 5.124

578.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.3	+7.3

Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")

H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -39.20
G298 (kcal/mol) = -62.70

! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C8H14(204); C4H7(52), C8H14(204); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C4H7(50)+C4H7(52)=C8H14(204) 2.050e+13 0.000 -0.130

579.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -15.97
G298 (kcal/mol) = -86.55

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H7(52); C4H8(57), C4H6(30); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C4H5(36)=C4H6(30)+C4H7(52) 2.584e+13 -0.140 1.200

580.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -16.30
G298 (kcal/mol) = -83.80

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H7(52); C4H8(144), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C4H5(36)=C4H6(30)+C4H7(52) 9.120e+14 -0.700 0.000

581.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.3	+4.3	+4.3

H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = -7.29
G298 (kcal/mol) = -56.73

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H6(54)=C4H6(30)+C4H7(52) 2.000e+10 0.000 0.000

582.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -75.30
S298 (cal/mol*K) = -14.36
G298 (kcal/mol) = -71.03

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H7(28), C4H6(30); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H6(105)=C4H6(30)+C4H7(52) 2.420e+12 0.000 0.000

583.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -42.62

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H6(54)=C4H6(30)+C4H7(52) 1.500e+11 0.000 0.000

584.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -59.29
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -56.92

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H7(52), C4H6(30); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H6(105)=C4H6(30)+C4H7(52) 4.560e+14 -0.700 0.000

585.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.7	+0.6	+3.0	+4.4

Arrhenius(A=(0.0354,'cm^3/(mol*s)'), n=4.34, Ea=(95.3952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 14.71
S298 (cal/mol*K) = 5.05
G298 (kcal/mol) = 13.20

! Template reaction: H_Abstraction ! Flux pairs: C4H6(30), C4H5(106); C4H7(52), C4H8(27); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C4H8(27)+C4H5(106) 3.540e-02 4.340 22.800

586.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.5	+6.2	+6.7

Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -24.40

! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C4H5(36)=C4H6(30)+C4H7(52) 1.692e-02 4.340 -1.200

587.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.5	+2.1	+3.4	+4.2

Arrhenius(A=(4860,'cm^3/(mol*s)'), n=2.41, Ea=(54.8522,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -3.62
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = 5.11

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C8H13(205); C4H7(52), C8H13(205); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C8H13(205) 4.860e+03 2.410 13.110

588.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.3	+4.3	+5.0

Arrhenius(A=(8660,'cm^3/(mol*s)'), n=2.41, Ea=(35.8569,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -17.47
S298 (cal/mol*K) = -32.91
G298 (kcal/mol) = -7.66

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C8H13(206); C4H7(52), C8H13(206); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C8H13(206) 8.660e+03 2.410 8.570

589.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.06
S298 (cal/mol*K) = 18.51
G298 (kcal/mol) = -52.58

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(207), C4H6(30); C8H13(207), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(207)=C4H6(30)+C4H7(52) 1.000e+13 0.000 0.000

590.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -48.27
S298 (cal/mol*K) = 23.07
G298 (kcal/mol) = -55.15

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(208), C4H6(30); C8H13(208), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H13(208)=C4H6(30)+C4H7(52) 2.000e+13 0.000 0.000

591.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -60.91
S298 (cal/mol*K) = 14.89
G298 (kcal/mol) = -65.35

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(209), C4H6(30); C8H13(209), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(209)=C4H6(30)+C4H7(52) 1.000e+13 0.000 0.000

592.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -62.92
S298 (cal/mol*K) = 19.45
G298 (kcal/mol) = -68.72

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(210), C4H6(30); C8H13(210), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H13(210)=C4H6(30)+C4H7(52) 2.000e+13 0.000 0.000

593.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.3	-1.6	+0.3	+1.3

Arrhenius(A=(42.4065,'m^3/(mol*s)'), n=0.735, Ea=(104.537,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -25.74
S298 (cal/mol*K) = -41.05
G298 (kcal/mol) = -13.51

! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C8H13(211); C4H7(52), C8H13(211); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(52)=C8H13(211) 4.241e+07 0.735 24.985

594.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = 0.07
S298 (cal/mol*K) = -34.70
G298 (kcal/mol) = 10.41

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H13(212); C4H7(52), C8H13(212); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H7(52)=C8H13(212) 5.536e+11 0.000 43.720

595.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = 0.07
S298 (cal/mol*K) = -34.70
G298 (kcal/mol) = 10.41

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H13(213); C4H7(52), C8H13(213); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H7(52)=C8H13(213) 5.536e+11 0.000 43.720

596.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -15.97
G298 (kcal/mol) = -86.55

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H7(52); C4H8(145), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C4H5(36)=C4H6(30)+C4H7(52) 2.420e+12 0.000 0.000

597.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.1	+4.5	+5.3

Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/Cd] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_rad/Cd] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = -10.87

! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_rad/Cd] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_rad/Cd] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H5(106)=C4H6(30)+C4H7(52) 6.180e-03 4.340 7.700

598.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.9	+6.4

Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -22.06

! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H5(36)+C4H8(43)=C4H6(30)+C4H7(52) 1.332e-02 4.340 0.100

599.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.8	+4.2	+4.9

Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.41, Ea=(55.8564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -4.57
S298 (cal/mol*K) = -27.44
G298 (kcal/mol) = 3.61

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C8H13(214); C4H7(52), C8H13(214); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C8H13(214) 2.800e+04 2.410 13.350

600.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+4.0	+5.1	+5.7

Arrhenius(A=(49800,'cm^3/(mol*s)'), n=2.41, Ea=(36.861,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -18.42
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = -9.16

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C8H13(215); C4H7(52), C8H13(215); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C8H13(215) 4.980e+04 2.410 8.810

601.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -48.27
S298 (cal/mol*K) = 23.37
G298 (kcal/mol) = -55.24

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(216), C4H6(30); C8H13(216), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(216)=C4H6(30)+C4H7(52) 1.000e+13 0.000 0.000

602.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -62.92
S298 (cal/mol*K) = 19.75
G298 (kcal/mol) = -68.81

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(217), C4H6(30); C8H13(217), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(217)=C4H6(30)+C4H7(52) 1.000e+13 0.000 0.000

603.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.3	-1.6	+0.3	+1.3

H298 (kcal/mol) = -25.33
S298 (cal/mol*K) = -44.46
G298 (kcal/mol) = -12.08

! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C8H13(218); C4H7(52), C8H13(218); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(52)=C8H13(218) 4.241e+07 0.735 24.985

604.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HNd] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 0.48
S298 (cal/mol*K) = -38.10
G298 (kcal/mol) = 11.83

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H13(219); C4H7(52), C8H13(219); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HNd] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(52)=C8H13(219) 2.768e+11 0.000 43.720

605.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = 0.48
S298 (cal/mol*K) = -38.10
G298 (kcal/mol) = 11.83

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H13(220); C4H7(52), C8H13(220); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(52)=C8H13(220) 2.768e+11 0.000 43.720

606.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Csrad/H/Cd] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -39.78
S298 (cal/mol*K) = -1.07
G298 (kcal/mol) = -39.47

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C4H7(52), C4H6(30); ! Estimated using template [C_sec_rad;Cmethyl_Csrad/H/Cd] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H7(52)=C4H8(27)+C4H6(30) 1.500e+11 0.000 0.000

607.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+5.7	+5.9	+6.0

Arrhenius(A=(1.86937e+06,'m^3/(mol*s)'), n=0, Ea=(11.4014,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cdpri_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cdpri_Csrad]""")

H298 (kcal/mol) = -27.01
S298 (cal/mol*K) = 2.13
G298 (kcal/mol) = -27.65

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C4H7(52), C4H6(140); ! Estimated using average of templates [C_sec_rad;Cdpri_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cdpri_Csrad] C4H7(52)+C4H7(52)=C4H8(27)+C4H6(140) 1.869e+12 0.000 2.725

608.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = -65.30

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H6(54)+C4H8(57)=C4H7(52)+C4H7(52) 2.151e+11 0.608 0.456

609.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -65.65
S298 (cal/mol*K) = -10.41
G298 (kcal/mol) = -62.55

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C4H6(54)=C4H7(52)+C4H7(52) 3.336e+13 -0.192 -0.001

610.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -84.70
S298 (cal/mol*K) = -17.14
G298 (kcal/mol) = -79.60

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C4H6(105)=C4H7(52)+C4H7(52) 2.584e+13 -0.140 1.200

611.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -82.05
S298 (cal/mol*K) = -17.47
G298 (kcal/mol) = -76.85

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(144), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C4H6(105)=C4H7(52)+C4H7(52) 9.120e+14 -0.700 0.000

612.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.5	+6.2	+6.7

Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -19.51
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -17.45

! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C4H6(105)=C4H7(52)+C4H7(52) 1.692e-02 4.340 -1.200

613.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+2.1	+3.3	+4.1

Arrhenius(A=(0.00262357,'m^3/(mol*s)'), n=2.41, Ea=(49.5799,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CdCsH]""")

H298 (kcal/mol) = 7.13
S298 (cal/mol*K) = -27.20
G298 (kcal/mol) = 15.24

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(221); C4H7(52), C8H14(221); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CdCsH] C4H7(52)+C4H7(52)=C8H14(221) 2.624e+03 2.410 11.850

614.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.0	+2.2	+3.4	+4.1

Arrhenius(A=(0.00188149,'m^3/(mol*s)'), n=2.445, Ea=(46.6462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdCsH]""")

H298 (kcal/mol) = 5.12
S298 (cal/mol*K) = -22.65
G298 (kcal/mol) = 11.87

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(222); C4H7(52), C8H14(222); ! Estimated using an average for rate rule [Cd_R;CsJ-CdCsH] C4H7(52)+C4H7(52)=C8H14(222) 1.881e+03 2.445 11.149

615.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -69.65
S298 (cal/mol*K) = 9.62
G298 (kcal/mol) = -72.52

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(223), C4H7(52); C8H14(223), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(223)=C4H7(52)+C4H7(52) 1.000e+13 0.000 0.000

616.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -71.66
S298 (cal/mol*K) = 12.80
G298 (kcal/mol) = -75.48

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(224), C4H7(52); C8H14(224), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H14(224)=C4H7(52)+C4H7(52) 2.000e+13 0.000 0.000

617.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.6	+13.6	+13.6	+13.6

Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -73.67
S298 (cal/mol*K) = 18.74
G298 (kcal/mol) = -79.26

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(225), C4H7(52); C8H14(225), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 8 C8H14(225)=C4H7(52)+C4H7(52) 4.000e+13 0.000 0.000

618.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 9.22
S298 (cal/mol*K) = -32.61
G298 (kcal/mol) = 18.94

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C8H14(226); C4H7(52), C8H14(226); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(52)=C8H14(226) 1.384e+11 0.000 43.720

619.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 9.22
S298 (cal/mol*K) = -32.61
G298 (kcal/mol) = 18.94

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C8H14(227); C4H7(52), C8H14(227); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(52)=C8H14(227) 1.384e+11 0.000 43.720

620.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

Arrhenius(A=(1.27475e+08,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C_sec_rad] for rate rule [C_rad/H/CdCs;C_rad/H/CdCs]""")

H298 (kcal/mol) = -59.41
S298 (cal/mol*K) = -38.42
G298 (kcal/mol) = -47.96

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C8H14(228); C4H7(52), C8H14(228); ! Estimated using template [C_sec_rad;C_sec_rad] for rate rule [C_rad/H/CdCs;C_rad/H/CdCs] C4H7(52)+C4H7(52)=C8H14(228) 1.275e+14 -0.350 0.000

621.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -3.66
G298 (kcal/mol) = -41.80

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(30); C4H7(52), C4H8(43); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H7(52)=C4H6(30)+C4H8(43) 6.870e+13 -0.350 -0.130

622.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.6	+4.1	+4.3

Arrhenius(A=(8.43e+10,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad]""")

H298 (kcal/mol) = -30.12
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = -29.99

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C4H7(52), C4H8(43); ! Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad] C4H7(52)+C4H7(52)=C4H6(140)+C4H8(43) 8.430e+10 0.000 6.000

623.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = -65.30

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C4H6(54)=C4H7(52)+C4H7(52) 2.363e+11 0.419 0.065

624.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -84.70
S298 (cal/mol*K) = -17.14
G298 (kcal/mol) = -79.60

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(145), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C4H6(105)=C4H7(52)+C4H7(52) 2.420e+12 0.000 0.000

625.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.9	+6.4

Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -16.40
S298 (cal/mol*K) = -4.31
G298 (kcal/mol) = -15.11

! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H6(105)=C4H7(52)+C4H7(52) 1.332e-02 4.340 0.100

626.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.6	-0.1	+2.4	+3.8

Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(100.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs]""")

H298 (kcal/mol) = 23.91
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = 22.49

! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs] C4H7(52)+C4H7(52)=C4H8(27)+C4H6(143) 1.260e-02 4.340 23.910

627.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+2.8	+4.1	+4.8

Arrhenius(A=(0.0150618,'m^3/(mol*s)'), n=2.41, Ea=(50.5835,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH]""")

H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = -25.35
G298 (kcal/mol) = 12.94

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(229); C4H7(52), C8H14(229); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH] C4H7(52)+C4H7(52)=C8H14(229) 1.506e+04 2.410 12.090

628.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.7	+4.1	+4.8

Arrhenius(A=(0.00850306,'m^3/(mol*s)'), n=2.51889, Ea=(53.4665,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdHH]""")

H298 (kcal/mol) = 4.17
S298 (cal/mol*K) = -20.80
G298 (kcal/mol) = 10.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(230); C4H7(52), C8H14(230); ! Estimated using an average for rate rule [Cd_R;CsJ-CdHH] C4H7(52)+C4H7(52)=C8H14(230) 8.503e+03 2.519 12.779

629.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.0	+2.2	+3.4	+4.1

Arrhenius(A=(0.00188149,'m^3/(mol*s)'), n=2.445, Ea=(46.6462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdCsH]""")

H298 (kcal/mol) = 7.13
S298 (cal/mol*K) = -27.50
G298 (kcal/mol) = 15.33

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(231); C4H7(52), C8H14(231); ! Estimated using an average for rate rule [Cd_R;CsJ-CdCsH] C4H7(52)+C4H7(52)=C8H14(231) 1.881e+03 2.445 11.149

630.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -71.66
S298 (cal/mol*K) = 13.10
G298 (kcal/mol) = -75.57

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(232), C4H7(52); C8H14(232), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(232)=C4H7(52)+C4H7(52) 1.000e+13 0.000 0.000

631.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -73.67
S298 (cal/mol*K) = 17.66
G298 (kcal/mol) = -78.94

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(233), C4H7(52); C8H14(233), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H14(233)=C4H7(52)+C4H7(52) 2.000e+13 0.000 0.000

632.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.0	+7.0

Arrhenius(A=(3.42491e+07,'m^3/(mol*s)'), n=-0.175, Ea=(-0.81588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C_rad/H2/Cd] for rate rule [C_rad/H/CdCs;C_rad/H2/Cd]""")

H298 (kcal/mol) = -60.36
S298 (cal/mol*K) = -35.20
G298 (kcal/mol) = -49.88

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C8H14(234); C4H7(52), C8H14(234); ! Estimated using template [C_sec_rad;C_rad/H2/Cd] for rate rule [C_rad/H/CdCs;C_rad/H2/Cd] C4H7(52)+C4H7(52)=C8H14(234) 3.425e+13 -0.175 -0.195

633.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 9.63
S298 (cal/mol*K) = -36.01
G298 (kcal/mol) = 20.36

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C8H14(235); C4H7(52), C8H14(235); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(52)=C8H14(235) 1.384e+11 0.000 43.720

634.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 9.63
S298 (cal/mol*K) = -36.01
G298 (kcal/mol) = 20.36

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C8H14(236); C4H7(52), C8H14(236); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(52)=C8H14(236) 1.384e+11 0.000 43.720

635.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+4.9	+5.7	+6.2

Arrhenius(A=(0.00756,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15

! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 6 C4H6(143)+C4H8(43)=C4H7(52)+C4H7(52) 7.560e-03 4.340 -0.200

636.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.7	+4.1	+4.8

Arrhenius(A=(0.00850306,'m^3/(mol*s)'), n=2.51889, Ea=(53.4665,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdHH]""")

H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = -25.65
G298 (kcal/mol) = 13.02

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(237); C4H7(52), C8H14(237); ! Estimated using an average for rate rule [Cd_R;CsJ-CdHH] C4H7(52)+C4H7(52)=C8H14(237) 8.503e+03 2.519 12.779

637.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -73.67
S298 (cal/mol*K) = 19.34
G298 (kcal/mol) = -79.44

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(238), C4H7(52); C8H14(238), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(238)=C4H7(52)+C4H7(52) 1.000e+13 0.000 0.000

638.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.0	+7.0

Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.08784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd]""")

H298 (kcal/mol) = -61.31
S298 (cal/mol*K) = -34.72
G298 (kcal/mol) = -50.97

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C8H14(239); C4H7(52), C8H14(239); ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd] C4H7(52)+C4H7(52)=C8H14(239) 1.020e+13 0.000 -0.260

639.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.0	+6.9	+6.9

Arrhenius(A=(5.3e+12,'cm^3/(mol*s)','*|/',0.25), n=0.0073, Ea=(-1.054,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2 CH2 + C2H4 <=> CH3CHCH2 in 1,2_Insertion_carbene/training""")

H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -33.86
G298 (kcal/mol) = -100.32

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C3H6(18); C2H4(8), C3H6(18); ! Matched reaction 2 CH2 + C2H4 <=> CH3CHCH2 in 1,2_Insertion_carbene/training C2H4(8)+CH2(2)=C3H6(18) 5.300e+12 0.007 -1.054

640.

⇔

1,2-Birad_to_alkene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.1	+8.1	+8.1

Arrhenius(A=(1.262e+08,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Y_12_10] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39

! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: C3H6(20), C3H6(18); ! Exact match found for rate rule [Y_12_10] ! Multiplied by reaction path degeneracy 2 C3H6(20)=C3H6(18) 1.262e+08 0.000 0.000

641.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;H_rad]""")

H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -25.66
G298 (kcal/mol) = -80.55

! Template reaction: R_Recombination ! Flux pairs: C3H5(40), C3H6(18); H(6), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cd;H_rad] H(6)+C3H5(40)=C3H6(18) 2.920e+13 0.180 0.124

644.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

H298 (kcal/mol) = -77.68
S298 (cal/mol*K) = -5.75
G298 (kcal/mol) = -75.97

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H7(14), C3H6(18); ! Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C3H7(14)=C3H6(18)+CH3(4) 3.620e+12 0.000 0.000

645.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.3	+8.3

H298 (kcal/mol) = -75.03
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -73.40

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H7(19), C3H6(18); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 CH2(7)+C3H7(19)=C3H6(18)+CH3(4) 1.806e+14 0.000 0.000

646.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+4.0	+5.3	+6.1

Arrhenius(A=(0.072,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cd\H_Cd\H2;C_methyl] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -16.61
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -15.52

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H6(18), C3H5(40); ! Exact match found for rate rule [C/H3/Cd\H_Cd\H2;C_methyl] ! Multiplied by reaction path degeneracy 3 C3H6(18)+CH3(4)=C(3)+C3H5(40) 7.200e-02 4.250 7.530

648.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.7	+4.6	+5.2

Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2.41, Ea=(29.7482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH]""")

H298 (kcal/mol) = -23.05
S298 (cal/mol*K) = -33.85
G298 (kcal/mol) = -12.96

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H9(240); C3H6(18), C4H9(240); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH] C3H6(18)+CH3(4)=C4H9(240) 1.000e+04 2.410 7.110

649.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+4.2	+5.0	+5.5

Arrhenius(A=(0.00731779,'m^3/(mol*s)'), n=2.486, Ea=(21.6731,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-HHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-HHH]""")

H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = -29.75
G298 (kcal/mol) = -14.59

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H9(241); C3H6(18), C4H9(241); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-HHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-HHH] C3H6(18)+CH3(4)=C4H9(241) 7.318e+03 2.486 5.180

650.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -65.77

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C2H4(9)=C3H6(18)+C2H5(5) 4.727e+11 0.419 0.065

651.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.2	+7.2	+7.2

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -63.21

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C2H4(9)+C3H7(19)=C3H6(18)+C2H5(5) 6.673e+13 -0.192 -0.001

652.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+3.4	+4.5	+5.2

Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -6.55
G298 (kcal/mol) = -10.95

! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C2H5(5)=C3H5(40)+ethane(1) 1.008e-04 4.750 4.130

654.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -9.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H11(242); C3H6(18), C5H11(242); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H6(18)+C2H5(5)=C5H11(242) 1.020e+03 2.410 6.540

655.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.8	+4.6	+5.0

Arrhenius(A=(0.00233056,'m^3/(mol*s)'), n=2.486, Ea=(20.4807,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH]""")

H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -12.01

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H11(243); C3H6(18), C5H11(243); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C3H6(18)+C2H5(5)=C5H11(243) 2.331e+03 2.486 4.895

657.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+6.0	+6.9	+7.4

Arrhenius(A=(3360,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cd\H_Cd\H2;H_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -16.01
S298 (cal/mol*K) = 2.06
G298 (kcal/mol) = -16.62

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H6(18), C3H5(40); ! Exact match found for rate rule [C/H3/Cd\H_Cd\H2;H_rad] ! Multiplied by reaction path degeneracy 3 C3H6(18)+H(6)=H2(12)+C3H5(40) 3.360e+03 3.140 4.290

661.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -50.49

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C2H5(5), C2H4(8); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C3H5(40)=C2H4(8)+C3H6(18) 6.870e+13 -0.350 -0.130

662.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.98
S298 (cal/mol*K) = 23.01
G298 (kcal/mol) = -49.84

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H10(244), C2H4(8); C5H10(244), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H10(244)=C2H4(8)+C3H6(18) 1.000e+13 0.000 0.000

663.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.19
S298 (cal/mol*K) = 27.11
G298 (kcal/mol) = -52.27

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H10(58), C2H4(8); C5H10(58), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H10(58)=C2H4(8)+C3H6(18) 1.000e+13 0.000 0.000

664.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.2	-3.6	-0.5	+1.1

H298 (kcal/mol) = -17.86
S298 (cal/mol*K) = -42.06
G298 (kcal/mol) = -5.33

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C5H10(245); C3H6(18), C5H10(245); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 12 C2H4(8)+C3H6(18)=C5H10(245) 8.304e+11 0.000 43.720

666.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H6(20)=C3H7(14)+C3H6(18) 2.363e+11 0.419 0.065

667.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -62.71
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -59.82

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C3H7(19)=C3H7(14)+C3H6(18) 3.336e+13 -0.192 -0.001

668.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -65.77

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H7(14), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C3H6(21)=C3H7(14)+C3H6(18) 5.800e+12 0.000 0.000

669.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.4	+7.3	+7.3

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -63.21

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C3H7(19)+C3H6(21)=C3H7(14)+C3H6(18) 2.760e+14 -0.350 0.000

670.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+3.4	+4.5	+5.2

Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -6.55
G298 (kcal/mol) = -10.95

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C3H6(18)=CCC(10)+C3H5(40) 1.008e-04 4.750 4.130

671.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 8.79

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H7(14)+C3H6(18)=CCC(10)+C3H5(39) 1.280e-03 4.340 9.700

672.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 CCC(10)+C3H5(32)=C3H7(14)+C3H6(18) 1.866e-04 4.870 3.500

673.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -9.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H13(246); C3H6(18), C6H13(246); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H7(14)+C3H6(18)=C6H13(246) 1.020e+03 2.410 6.540

674.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.8	+4.6	+5.0

H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -12.01

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H13(247); C3H6(18), C6H13(247); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C3H7(14)+C3H6(18)=C6H13(247) 2.331e+03 2.486 4.895

675.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -5.50
G298 (kcal/mol) = -76.48

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H6(18); C3H7(14), C2H3(13); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C2H2(26)=C3H6(18)+C2H3(13) 4.727e+11 0.419 0.065

676.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.2	+7.2	+7.2

H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = -73.91

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H6(18); C3H7(19), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C2H2(26)+C3H7(19)=C3H6(18)+C2H3(13) 6.673e+13 -0.192 -0.001

677.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.8	+5.6	+6.1

Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -5.90
G298 (kcal/mol) = -21.24

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C2H3(13)=C2H4(8)+C3H5(40) 6.660e-03 4.340 0.100

679.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.4	+5.0	+5.4

Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")

H298 (kcal/mol) = -34.30
S298 (cal/mol*K) = -36.36
G298 (kcal/mol) = -23.47

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H9(107); C3H6(18), C5H9(107); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C3H6(18)+C2H3(13)=C5H9(107) 6.870e+03 2.410 3.280

680.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.1	+5.6	+6.0

Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H]""")

H298 (kcal/mol) = -34.96
S298 (cal/mol*K) = -32.26
G298 (kcal/mol) = -25.35

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H9(248); C3H6(18), C5H9(248); ! Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H] C3H6(18)+C2H3(13)=C5H9(248) 1.440e+04 2.410 1.490

681.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -51.82

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C2H3(13)=C#C(25)+C3H6(18) 2.277e+06 1.870 -1.110

682.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = 22.28
G298 (kcal/mol) = -48.53

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(249), C#C(25); C5H8(249), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(249)=C#C(25)+C3H6(18) 1.000e+13 0.000 0.000

683.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.55
S298 (cal/mol*K) = 26.38
G298 (kcal/mol) = -50.42

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(250), C#C(25); C5H8(250), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(250)=C#C(25)+C3H6(18) 1.000e+13 0.000 0.000

684.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -48.51
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -46.64

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H6(18); C3H7(14), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H4(41)=C3H6(18)+C3H5(32) 2.900e+12 0.000 -0.130

685.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.1	+7.0	+7.0

H298 (kcal/mol) = -45.86
S298 (cal/mol*K) = -5.99
G298 (kcal/mol) = -44.08

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H6(18); C3H7(19), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C3H4(41)=C3H6(18)+C3H5(32) 1.374e+14 -0.350 -0.130

686.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.8	+5.6	+6.1

Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -22.06

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C3H5(32)=C3H6(18)+C3H5(40) 6.660e-03 4.340 0.100

688.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.4	+5.0	+5.4

Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")

H298 (kcal/mol) = -34.30
S298 (cal/mol*K) = -36.36
G298 (kcal/mol) = -23.47

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H11(251); C3H6(18), C6H11(251); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C3H6(18)+C3H5(32)=C6H11(251) 6.870e+03 2.410 3.280

689.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.1	+5.6	+6.0

H298 (kcal/mol) = -34.96
S298 (cal/mol*K) = -32.26
G298 (kcal/mol) = -25.35

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H11(252); C3H6(18), C6H11(252); ! Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H] C3H6(18)+C3H5(32)=C6H11(252) 1.440e+04 2.410 1.490

690.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = 4.03
G298 (kcal/mol) = -40.31

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H6(18); C3H7(14), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(54)=C4H7(28)+C3H6(18) 2.363e+11 0.419 0.065

691.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -36.45
S298 (cal/mol*K) = 4.32
G298 (kcal/mol) = -37.74

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H6(18); C3H7(19), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(54)=C4H7(28)+C3H6(18) 3.336e+13 -0.192 -0.001

692.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -76.07

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H6(18); C3H7(14), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(34)=C4H7(28)+C3H6(18) 2.420e+12 0.000 0.000

693.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -73.50

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H6(18); C3H7(19), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(34)=C4H7(28)+C3H6(18) 9.120e+14 -0.700 0.000

694.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

H298 (kcal/mol) = -54.94
S298 (cal/mol*K) = -1.97
G298 (kcal/mol) = -54.36

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H5(40)=C4H7(28)+C3H6(18) 5.800e+12 0.000 -0.130

695.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -76.42

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H5(32)=C4H7(28)+C3H6(18) 4.840e+12 0.000 0.000

696.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -5.06
G298 (kcal/mol) = -50.79

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C3H5(40)=C4H7(28)+C3H6(18) 6.870e+13 -0.350 -0.130

697.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -72.85

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C3H5(32)=C4H7(28)+C3H6(18) 4.560e+14 -0.700 0.000

698.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+3.4	+4.5	+5.2

H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -11.36

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C4H7(28)+C3H6(18)=C4H8(27)+C3H5(40) 1.008e-04 4.750 4.130

699.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(28)+C3H6(18)=C4H8(27)+C3H5(39) 1.280e-03 4.340 9.700

700.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.6	+5.6	+6.3

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C3H5(32)=C4H7(28)+C3H6(18) 2.124e-02 4.340 3.400

701.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -9.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H13(253); C3H6(18), C7H13(253); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C4H7(28)+C3H6(18)=C7H13(253) 1.020e+03 2.410 6.540

702.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.8	+4.6	+5.0

H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -12.01

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H13(254); C3H6(18), C7H13(254); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C4H7(28)+C3H6(18)=C7H13(254) 2.331e+03 2.486 4.895

703.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -43.10
S298 (cal/mol*K) = 23.83
G298 (kcal/mol) = -50.21

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(255), C4H7(28); C7H13(255), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(255)=C4H7(28)+C3H6(18) 1.000e+13 0.000 0.000

704.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.31
S298 (cal/mol*K) = 27.93
G298 (kcal/mol) = -52.64

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(256), C4H7(28); C7H13(256), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(256)=C4H7(28)+C3H6(18) 1.000e+13 0.000 0.000

705.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -45.11
S298 (cal/mol*K) = 27.70
G298 (kcal/mol) = -53.37

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(257), C4H7(28); C7H13(257), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(257)=C4H7(28)+C3H6(18) 1.000e+13 0.000 0.000

706.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.32
S298 (cal/mol*K) = 31.79
G298 (kcal/mol) = -55.80

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(258), C4H7(28); C7H13(258), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(258)=C4H7(28)+C3H6(18) 1.000e+13 0.000 0.000

707.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -47.04
G298 (kcal/mol) = -3.31

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C7H13(259); C3H6(18), C7H13(259); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 4 C4H7(28)+C3H6(18)=C7H13(259) 2.768e+11 0.000 43.720

708.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -47.04
G298 (kcal/mol) = -3.31

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C7H13(260); C3H6(18), C7H13(260); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 4 C4H7(28)+C3H6(18)=C7H13(260) 2.768e+11 0.000 43.720

709.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

H298 (kcal/mol) = -72.91
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -69.94

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H7(14), C3H6(18); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(91)=C3H6(18)+C4H7(50) 1.026e+14 -0.350 0.000

710.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.0	+6.9	+6.8

H298 (kcal/mol) = -70.26
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -67.37

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(91)=C3H6(18)+C4H7(50) 1.266e+15 -0.700 0.000

711.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+3.4	+4.5	+5.2

H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -5.47
G298 (kcal/mol) = -11.27

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C4H7(50)=C3H5(40)+CC1CC1(93) 1.008e-04 4.750 4.130

712.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+2.0	+3.5	+4.4

Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.91
G298 (kcal/mol) = 8.47

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H6(18)+C4H7(50)=C3H5(39)+CC1CC1(93) 1.280e-03 4.340 9.700

713.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.6	+5.6	+6.3

Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -10.79

! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+CC1CC1(93)=C3H6(18)+C4H7(50) 2.124e-02 4.340 3.400

714.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.7	+4.2

Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")

H298 (kcal/mol) = -21.68
S298 (cal/mol*K) = -38.23
G298 (kcal/mol) = -10.29

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H13(261); C3H6(18), C7H13(261); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H6(18)+C4H7(50)=C7H13(261) 1.020e+03 2.410 6.540

715.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.8	+4.6	+5.0

H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -34.13
G298 (kcal/mol) = -11.92

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H13(262); C3H6(18), C7H13(262); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C3H6(18)+C4H7(50)=C7H13(262) 2.331e+03 2.486 4.895

716.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -8.25
G298 (kcal/mol) = -75.66

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H6(18); C3H7(14), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H5(36)=C4H6(30)+C3H6(18) 2.420e+12 0.000 0.000

717.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -73.09

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H6(18); C3H7(19), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H5(36)=C4H6(30)+C3H6(18) 9.120e+14 -0.700 0.000

718.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = -8.67
G298 (kcal/mol) = -56.32

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C3H5(40)=C4H6(30)+C3H6(18) 2.900e+12 0.000 -0.130

719.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -2.28
G298 (kcal/mol) = -42.21

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C3H5(40)=C4H6(30)+C3H6(18) 6.870e+13 -0.350 -0.130

720.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -33.87
S298 (cal/mol*K) = 26.00
G298 (kcal/mol) = -41.62

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(263), C4H6(30); C7H12(263), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(263)=C4H6(30)+C3H6(18) 1.000e+13 0.000 0.000

721.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -34.28
S298 (cal/mol*K) = 30.10
G298 (kcal/mol) = -43.25

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(264), C4H6(30); C7H12(264), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(264)=C4H6(30)+C3H6(18) 1.000e+13 0.000 0.000

722.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.72
S298 (cal/mol*K) = 22.38
G298 (kcal/mol) = -54.39

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(265), C4H6(30); C7H12(265), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(265)=C4H6(30)+C3H6(18) 1.000e+13 0.000 0.000

723.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -48.93
S298 (cal/mol*K) = 26.48
G298 (kcal/mol) = -56.82

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(266), C4H6(30); C7H12(266), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(266)=C4H6(30)+C3H6(18) 1.000e+13 0.000 0.000

724.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.1	-1.5	+0.4	+1.3

H298 (kcal/mol) = -38.93
S298 (cal/mol*K) = -48.08
G298 (kcal/mol) = -24.60

! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C7H12(267); C3H6(18), C7H12(267); ! Estimated using average of templates [diene_out;diene_in_2H;ene_HNd_2H] + [diene_unsub_unsub_out;diene_in_2H;ene_monosub_unsub] for rate rule ! [diene_unsub_unsub_out;diene_in_2H;ene_HNd_2H] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C3H6(18)=C7H12(267) 1.264e+10 0.000 25.535

725.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HNd_2H] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -13.12
S298 (cal/mol*K) = -41.72
G298 (kcal/mol) = -0.69

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C7H12(268); C3H6(18), C7H12(268); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C3H6(18)=C7H12(268) 5.536e+11 0.000 43.720

726.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.4	-3.8	-0.6	+1.0

Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H_HNd] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -13.12
S298 (cal/mol*K) = -41.72
G298 (kcal/mol) = -0.69

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C7H12(269); C3H6(18), C7H12(269); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C3H6(18)=C7H12(269) 5.536e+11 0.000 43.720

727.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = -54.41

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H6(18); C3H7(14), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(54)=C3H6(18)+C4H7(52) 2.363e+11 0.419 0.065

728.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -2.07
G298 (kcal/mol) = -51.85

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H6(18); C3H7(19), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(54)=C3H6(18)+C4H7(52) 3.336e+13 -0.192 -0.001

729.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -71.51
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = -68.71

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H6(18); C3H7(14), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(105)=C3H6(18)+C4H7(52) 2.420e+12 0.000 0.000

730.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -68.86
S298 (cal/mol*K) = -9.14
G298 (kcal/mol) = -66.14

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H6(18); C3H7(19), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(105)=C3H6(18)+C4H7(52) 9.120e+14 -0.700 0.000

731.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.5	+6.6

H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -64.89

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C3H5(40)=C3H6(18)+C4H7(52) 8.351e+12 -0.070 1.122

732.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C3H5(32)=C3H6(18)+C4H7(52) 2.584e+13 -0.140 1.200

733.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.1	+7.0	+7.0

H298 (kcal/mol) = -65.65
S298 (cal/mol*K) = -11.78
G298 (kcal/mol) = -62.14

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C3H5(40)=C3H6(18)+C4H7(52) 1.374e+14 -0.350 -0.130

734.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.9	+6.7	+6.6

H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -84.21

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(144), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C3H5(32)=C3H6(18)+C4H7(52) 9.120e+14 -0.700 0.000

735.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.2	+2.5	+4.1	+5.1

Arrhenius(A=(0.00904,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;C_rad/H2/Cd] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = -2.75

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H5(40), C3H6(18); ! Estimated using template [C/H2/CdCs;C_rad/H2/Cd] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C3H5(40)=C3H6(18)+C4H7(52) 9.040e-03 4.340 11.200

736.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.6	-0.1	+2.4	+3.8

Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(100.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs]""")

H298 (kcal/mol) = 23.91
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = 22.49

! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs] C3H6(18)+C4H7(52)=C4H8(27)+C3H5(39) 1.260e-02 4.340 23.910

737.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.5	+6.2	+6.7

Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -24.81

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H5(32), C3H6(18); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C3H5(32)=C3H6(18)+C4H7(52) 1.692e-02 4.340 -1.200

738.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.0	+1.6	+3.0	+3.8

Arrhenius(A=(1850,'cm^3/(mol*s)'), n=2.41, Ea=(55.0614,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdCsH]""")

H298 (kcal/mol) = -6.86
S298 (cal/mol*K) = -34.23
G298 (kcal/mol) = 3.34

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H13(270); C3H6(18), C7H13(270); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdCsH] C3H6(18)+C4H7(52)=C7H13(270) 1.850e+03 2.410 13.160

739.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.3

Arrhenius(A=(3860,'cm^3/(mol*s)'), n=2.41, Ea=(47.5721,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CsJ-CdCsH] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CdCsH]""")

H298 (kcal/mol) = -8.07
S298 (cal/mol*K) = -30.13
G298 (kcal/mol) = 0.91

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H13(271); C3H6(18), C7H13(271); ! Estimated using template [Cds-HH_Cds-CsH;CsJ-CdCsH] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CdCsH] C3H6(18)+C4H7(52)=C7H13(271) 3.860e+03 2.410 11.370

740.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -56.46
S298 (cal/mol*K) = 15.73
G298 (kcal/mol) = -61.15

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(272), C4H7(52); C7H13(272), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(272)=C3H6(18)+C4H7(52) 1.000e+13 0.000 0.000

741.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -57.67
S298 (cal/mol*K) = 19.83
G298 (kcal/mol) = -63.58

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(273), C4H7(52); C7H13(273), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(273)=C3H6(18)+C4H7(52) 1.000e+13 0.000 0.000

742.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -58.47
S298 (cal/mol*K) = 20.29
G298 (kcal/mol) = -64.52

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(274), C4H7(52); C7H13(274), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H13(274)=C3H6(18)+C4H7(52) 2.000e+13 0.000 0.000

743.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -59.68
S298 (cal/mol*K) = 24.39
G298 (kcal/mol) = -66.95

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(275), C4H7(52); C7H13(275), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H13(275)=C3H6(18)+C4H7(52) 2.000e+13 0.000 0.000

744.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd_2H] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -3.97
S298 (cal/mol*K) = -39.63
G298 (kcal/mol) = 7.84

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H13(276); C3H6(18), C7H13(276); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 4 C3H6(18)+C4H7(52)=C7H13(276) 2.768e+11 0.000 43.720

745.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.7	-4.1	-0.9	+0.7

Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H_HNd] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -3.97
S298 (cal/mol*K) = -39.63
G298 (kcal/mol) = 7.84

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H13(277); C3H6(18), C7H13(277); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 4 C3H6(18)+C4H7(52)=C7H13(277) 2.768e+11 0.000 43.720

746.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -64.89

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C3H5(40)=C3H6(18)+C4H7(52) 2.900e+12 0.000 -0.130

747.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(145), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C3H5(32)=C3H6(18)+C4H7(52) 2.420e+12 0.000 0.000

748.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.3	+2.0	+3.7	+4.8

Arrhenius(A=(0.0087,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H2/Cd] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H5(40), C3H6(18); ! Estimated using template [C/H3/Cd;C_rad/H2/Cd] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 6 C3H5(40)+C4H8(43)=C3H6(18)+C4H7(52) 8.700e-03 4.340 13.600

749.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+4.9	+5.7	+6.2

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H5(39), C3H6(18); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 6 C3H5(39)+C4H8(43)=C3H6(18)+C4H7(52) 7.560e-03 4.340 -0.200

750.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.9	+6.4

Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -22.47

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C3H5(32)+C4H8(43)=C3H6(18)+C4H7(52) 1.332e-02 4.340 0.100

751.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+2.3	+3.7	+4.5

Arrhenius(A=(10600,'cm^3/(mol*s)'), n=2.41, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH]""")

H298 (kcal/mol) = -8.61
S298 (cal/mol*K) = -32.38
G298 (kcal/mol) = 1.04

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H13(278); C3H6(18), C7H13(278); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH] C3H6(18)+C4H7(52)=C7H13(278) 1.060e+04 2.410 13.400

752.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.1	+3.3	+4.0

Arrhenius(A=(780,'cm^3/(mol*s)','*|/',2), n=2.53, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Cds-HH_Cds-Cs\H3/H;CsJ-CdHH from training reaction 5 Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CdHH]""")

H298 (kcal/mol) = -9.02
S298 (cal/mol*K) = -28.28
G298 (kcal/mol) = -0.59

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H13(279); C3H6(18), C7H13(279); ! Cds-HH_Cds-Cs\H3/H;CsJ-CdHH from training reaction 5 ! Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CdHH] C3H6(18)+C4H7(52)=C7H13(279) 7.800e+02 2.530 11.000

753.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -58.47
S298 (cal/mol*K) = 20.59
G298 (kcal/mol) = -64.61

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(280), C4H7(52); C7H13(280), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(280)=C3H6(18)+C4H7(52) 1.000e+13 0.000 0.000

754.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -59.68
S298 (cal/mol*K) = 24.69
G298 (kcal/mol) = -67.04

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(281), C4H7(52); C7H13(281), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(281)=C3H6(18)+C4H7(52) 1.000e+13 0.000 0.000

755.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

H298 (kcal/mol) = -3.56
S298 (cal/mol*K) = -43.04
G298 (kcal/mol) = 9.27

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H13(282); C3H6(18), C7H13(282); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C4H7(52)=C7H13(282) 1.384e+11 0.000 43.720

756.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

H298 (kcal/mol) = -3.56
S298 (cal/mol*K) = -43.04
G298 (kcal/mol) = 9.27

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H13(283); C3H6(18), C7H13(283); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C4H7(52)=C7H13(283) 1.384e+11 0.000 43.720

757.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -54.00

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C3H7(14), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H5(40)=C3H6(18)+C3H6(18) 2.900e+12 0.000 -0.130

758.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.1	+7.0	+7.0

H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -3.45
G298 (kcal/mol) = -51.44

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C3H5(40)=C3H6(18)+C3H6(18) 1.374e+14 -0.350 -0.130

760.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -43.27
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -50.60

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H12(284), C3H6(18); C6H12(284), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H12(284)=C3H6(18)+C3H6(18) 1.000e+13 0.000 0.000

761.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.48
S298 (cal/mol*K) = 27.32
G298 (kcal/mol) = -52.62

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H12(285), C3H6(18); C6H12(285), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H12(285)=C3H6(18)+C3H6(18) 1.000e+13 0.000 0.000

762.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -45.69
S298 (cal/mol*K) = 32.79
G298 (kcal/mol) = -55.47

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H12(286), C3H6(18); C6H12(286), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H12(286)=C3H6(18)+C3H6(18) 1.000e+13 0.000 0.000

763.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

H298 (kcal/mol) = -17.16
S298 (cal/mol*K) = -48.04
G298 (kcal/mol) = -2.84

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C3H6(18), C6H12(287); C3H6(18), C6H12(287); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C3H6(18)=C6H12(287) 1.384e+11 0.000 43.720

764.

⇔

2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.4	-1.2	+0.4

Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -17.16
S298 (cal/mol*K) = -48.04
G298 (kcal/mol) = -2.84

! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C3H6(18), C6H12(288); C3H6(18), C6H12(288); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C3H6(18)=C6H12(288) 1.384e+11 0.000 43.720

765.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -32.21
G298 (kcal/mol) = -91.50

! Template reaction: R_Recombination ! Flux pairs: C3H6(20), C3H7(19); H(6), C3H7(19); ! Estimated using an average for rate rule [Y_rad;H_rad] C3H6(20)+H(6)=C3H7(19) 1.142e+13 0.062 -0.244

766.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+2.8	+4.0	+4.8

Arrhenius(A=(0.00184,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -2.57

! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 CCC(10)+C2H5(5)=C3H7(19)+ethane(1) 1.840e-03 4.340 7.000

767.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+2.9	+4.1	+4.8

Arrhenius(A=(1.51,'cm^3/(mol*s)','*|/',10), n=3.46, Ea=(31.2545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;CH2_triplet] for rate rule [C/H2/Cs\H3/Cs\H3;CH2_triplet] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -12.32
S298 (cal/mol*K) = 4.24
G298 (kcal/mol) = -13.58

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;CH2_triplet] for rate rule [C/H2/Cs\H3/Cs\H3;CH2_triplet] ! Multiplied by reaction path degeneracy 2 CH2(7)+CCC(10)=C3H7(19)+CH3(4) 1.510e+00 3.460 7.470

768.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.1	+7.0	+6.9

Arrhenius(A=(6.64e+14,'cm^3/(mol*s)'), n=-0.57, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(713,'K'), Tmax=(1800,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -88.41
S298 (cal/mol*K) = -44.95
G298 (kcal/mol) = -75.02

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C4H10(289); C3H7(19), C4H10(289); ! Exact match found for rate rule [C_methyl;C_rad/H/NonDeC] C3H7(19)+CH3(4)=C4H10(289) 6.640e+14 -0.570 0.000

769.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.7	+6.6	+6.5

H298 (kcal/mol) = -62.42
S298 (cal/mol*K) = -11.91
G298 (kcal/mol) = -58.87

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C3H7(19), CCC(10); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H7(19)+C2H5(5)=C2H4(8)+CCC(10) 6.330e+14 -0.700 0.000

770.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -86.24
S298 (cal/mol*K) = -46.85
G298 (kcal/mol) = -72.28

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H12(290); C3H7(19), C5H12(290); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC] C3H7(19)+C2H5(5)=C5H12(290) 1.150e+14 -0.350 0.000

771.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+3.1	+4.4	+5.2

Arrhenius(A=(1.71059e-10,'m^3/(mol*s)'), n=4.725, Ea=(24.4555,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H2/NonDeC;C_methyl] + [C/H2/Cs\H3/Cs\H3;Cs_rad] for rate rule [C/H2/Cs\H3/Cs\H3;C_methyl] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.36
S298 (cal/mol*K) = 2.61
G298 (kcal/mol) = -7.14

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); CCC(10), C3H7(19); ! Estimated using average of templates [C/H2/NonDeC;C_methyl] + [C/H2/Cs\H3/Cs\H3;Cs_rad] for rate rule [C/H2/Cs\H3/Cs\H3;C_methyl] ! Multiplied by reaction path degeneracy 2 CCC(10)+CH3(4)=C3H7(19)+C(3) 1.711e-04 4.725 5.845

772.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -88.94

! Template reaction: R_Recombination ! Flux pairs: H(6), CCC(10); C3H7(19), CCC(10); ! Exact match found for rate rule [H_rad;C_rad/H/NonDeC] C3H7(19)+H(6)=CCC(10) 2.000e+13 0.000 0.000

773.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -61.44

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C2H5(5)=C2H4(8)+C3H7(19) 1.668e+13 -0.192 -0.001

774.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.4	+5.6	+6.3

Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 0.37
G298 (kcal/mol) = -12.86

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+C2H3(13)=C2H4(8)+C3H7(19) 1.020e+03 3.100 8.820

775.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.9	+4.6	+5.1

Arrhenius(A=(3400,'cm^3/(mol*s)'), n=2.41, Ea=(16.1921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -21.17
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = -10.43

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H11(291); C3H7(19), C5H11(291); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C3H7(19)=C5H11(291) 3.400e+03 2.410 3.870

776.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.2	+5.4	+6.1

Arrhenius(A=(1.11145e-09,'m^3/(mol*s)'), n=4.725, Ea=(19.8531,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H2/NonDeC;H_rad] + [C/H2/Cs\H3/Cs\H3;Y_rad] for rate rule [C/H2/Cs\H3/Cs\H3;H_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -5.76
S298 (cal/mol*K) = 8.32
G298 (kcal/mol) = -8.24

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); CCC(10), C3H7(19); ! Estimated using average of templates [C/H2/NonDeC;H_rad] + [C/H2/Cs\H3/Cs\H3;Y_rad] for rate rule [C/H2/Cs\H3/Cs\H3;H_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+H(6)=C3H7(19)+H2(12) 1.111e-03 4.725 4.745

777.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.2	+7.2	+7.1

Arrhenius(A=(1.84e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 8""")

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 8 C3H7(14)+C3H7(19)=CCC(10)+C3H6(18) 1.840e+14 -0.350 0.000

778.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+3.1	+4.3	+5.1

Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = 2.47
G298 (kcal/mol) = -3.39

! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 CCC(10)+C3H6(21)=C3H7(14)+C3H7(19) 3.680e-03 4.340 7.000

779.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -86.24
S298 (cal/mol*K) = -46.85
G298 (kcal/mol) = -72.28

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H14(292); C3H7(19), C6H14(292); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC] C3H7(14)+C3H7(19)=C6H14(292) 1.150e+14 -0.350 0.000

780.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -64.10
S298 (cal/mol*K) = -13.10
G298 (kcal/mol) = -60.20

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C3H7(19), CCC(10); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H7(19)+C2H3(13)=C#C(25)+CCC(10) 2.277e+06 1.870 -1.110

781.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+2.6	+4.0	+4.8

Arrhenius(A=(3.644e-06,'cm^3/(mol*s)'), n=5.11, Ea=(23.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = -14.09

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); CCC(10), C3H7(19); ! Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 4 CCC(10)+C2H2(26)=C3H7(19)+C2H3(13) 3.644e-06 5.110 5.690

782.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.3

Arrhenius(A=(5.77511e+07,'m^3/(mol*s)'), n=-0.12875, Ea=(-0.00849875,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H/NonDeC] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -99.66
S298 (cal/mol*K) = -45.27
G298 (kcal/mol) = -86.17

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H10(148); C3H7(19), C5H10(148); ! Estimated using average of templates [Y_rad;C_rad/H/NonDeC] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H/NonDeC] C3H7(19)+C2H3(13)=C5H10(148) 5.775e+13 -0.129 -0.002

783.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -13.38
G298 (kcal/mol) = -62.77

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C2H3(13)=C#C(25)+C3H7(19) 1.295e+11 0.321 1.090

784.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.1

Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -34.25
S298 (cal/mol*K) = 1.02
G298 (kcal/mol) = -34.55

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 CCC(10)+C2H(31)=C#C(25)+C3H7(19) 1.210e+12 0.000 0.000

785.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.2	+5.0	+5.4

Arrhenius(A=(10900,'cm^3/(mol*s)'), n=2.41, Ea=(20.9618,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -22.81
S298 (cal/mol*K) = -35.30
G298 (kcal/mol) = -12.29

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C5H9(293); C3H7(19), C5H9(293); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C#C(25)+C3H7(19)=C5H9(293) 1.090e+04 2.410 5.010

786.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad]""")

H298 (kcal/mol) = -65.81
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -62.71

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C3H7(19), CCC(10); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] C3H7(19)+C3H5(32)=CCC(10)+C#CC(38) 1.138e+06 1.870 -1.110

787.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+2.5	+3.8	+4.5

Arrhenius(A=(1.13253e-09,'m^3/(mol*s)'), n=4.29, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/OneDe;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -16.85
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = -15.74

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H7(19), CCC(10); ! Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/OneDe;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 3 C3H7(19)+C3H5(32)=CCC(10)+C3H4(41) 1.133e-03 4.290 6.300

788.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.4	+2.3	+3.7	+4.5

Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(23.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); CCC(10), C3H7(19); ! Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+C3H4(42)=C3H7(19)+C3H5(32) 1.822e-06 5.110 5.690

789.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.3

H298 (kcal/mol) = -99.66
S298 (cal/mol*K) = -45.27
G298 (kcal/mol) = -86.17

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H12(294); C3H7(19), C6H12(294); ! Estimated using average of templates [Y_rad;C_rad/H/NonDeC] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H/NonDeC] C3H7(19)+C3H5(32)=C6H12(294) 5.775e+13 -0.129 -0.002

790.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -62.80

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H7(28)+C3H7(19)=C4H8(27)+C3H6(18) 1.380e+14 -0.350 0.000

791.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

H298 (kcal/mol) = -69.15
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -64.70

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H6(30); C3H7(19), CCC(10); ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C3H7(19)=CCC(10)+C4H6(30) 1.026e+14 -0.350 0.000

792.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -65.31

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H6(20)=C4H7(28)+C3H7(19) 4.727e+11 0.419 0.065

793.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -11.61
G298 (kcal/mol) = -61.73

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H8(57)=C4H7(28)+C3H7(19) 1.668e+13 -0.192 -0.001

794.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.5	+5.4	+6.0

Arrhenius(A=(0.00796,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35

! Template reaction: H_Abstraction ! Flux pairs: C4H6(55), C4H7(28); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(55)=C4H7(28)+C3H7(19) 7.960e-03 4.340 1.900

795.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.4	+5.6	+6.3

Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -13.68

! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(34)=C4H7(28)+C3H7(19) 1.020e+03 3.100 8.820

796.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.0	+3.8	+4.3

Arrhenius(A=(818,'cm^3/(mol*s)'), n=2.41, Ea=(22.3844,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsCsH]""")

H298 (kcal/mol) = -19.04
S298 (cal/mol*K) = -40.71
G298 (kcal/mol) = -6.91

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H14(295); C3H7(19), C7H14(295); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsCsH] C4H7(28)+C3H7(19)=C7H14(295) 8.180e+02 2.410 5.350

797.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.7	+4.4	+4.8

Arrhenius(A=(1710,'cm^3/(mol*s)'), n=2.41, Ea=(14.8532,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsCsH]""")

H298 (kcal/mol) = -21.05
S298 (cal/mol*K) = -36.84
G298 (kcal/mol) = -10.07

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H14(296); C3H7(19), C7H14(296); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsCsH] C4H7(28)+C3H7(19)=C7H14(296) 1.710e+03 2.410 3.550

798.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -86.24
S298 (cal/mol*K) = -46.85
G298 (kcal/mol) = -72.28

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C7H14(297); C3H7(19), C7H14(297); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC] C4H7(28)+C3H7(19)=C7H14(297) 1.150e+14 -0.350 0.000

799.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -8.92
G298 (kcal/mol) = -62.71

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H7(50)=C3H6(18)+CC1CC1(93) 1.380e+14 -0.350 0.000

800.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.4	+6.3	+6.3

Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -52.91
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = -49.74

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C3H7(19), CCC(10); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] C3H7(19)+C4H7(50)=CCC(10)+C4H6(87) 2.560e+13 -0.350 0.000

801.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.3	+2.6	+3.9	+4.7

Arrhenius(A=(0.00173,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -7.55
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -7.55

! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(91)=C3H7(19)+C4H7(50) 1.730e-03 4.340 7.500

802.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+6.9	+6.9

Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -87.04
S298 (cal/mol*K) = -47.15
G298 (kcal/mol) = -72.99

! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C7H14(298); C3H7(19), C7H14(298); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC] C3H7(19)+C4H7(50)=C7H14(298) 1.150e+14 -0.350 0.000

803.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.3	+4.3	+4.3

H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -15.21
G298 (kcal/mol) = -67.27

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C3H6(20)=C4H6(30)+C3H7(19) 2.000e+10 0.000 0.000

804.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -8.83
G298 (kcal/mol) = -53.16

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H7(52)=C4H6(30)+C3H7(19) 1.500e+11 0.000 0.000

805.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.3	+3.0	+4.4	+5.2

Arrhenius(A=(0.008,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_rad/Cd] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_rad/Cd] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -1.35
S298 (cal/mol*K) = 2.42
G298 (kcal/mol) = -2.07

! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_rad/Cd] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_rad/Cd] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H5(106)=C4H6(30)+C3H7(19) 8.000e-03 4.340 9.000

806.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.4	+5.6	+6.3

Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = -13.27

! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H5(36)=C4H6(30)+C3H7(19) 1.020e+03 3.100 8.820

807.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.4	+4.2	+4.7

Arrhenius(A=(2160,'cm^3/(mol*s)'), n=2.41, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -16.43
S298 (cal/mol*K) = -35.39
G298 (kcal/mol) = -5.88

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H13(299); C3H7(19), C7H13(299); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H7(19)=C7H13(299) 2.160e+03 2.410 5.300

808.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+4.6	+5.1	+5.5

Arrhenius(A=(3840,'cm^3/(mol*s)'), n=2.41, Ea=(3.17984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -31.08
S298 (cal/mol*K) = -39.01
G298 (kcal/mol) = -19.45

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H13(300); C3H7(19), C7H13(300); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H7(19)=C7H13(300) 3.840e+03 2.410 0.760

809.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.4	+6.3	+6.3

Arrhenius(A=(4.71105e+06,'m^3/(mol*s)'), n=-0.116667, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -49.35
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -48.69

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C3H7(19), C3H6(18); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H7(52)=C4H8(27)+C3H6(18) 4.711e+12 -0.117 -0.275

810.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+5.9	+5.9	+5.8

H298 (kcal/mol) = -53.14
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -50.60

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(30); C3H7(19), CCC(10); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad/H/Cd] + [C_rad/H/NonDeC;Cmethyl_Csrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H7(19)+C4H7(52)=CCC(10)+C4H6(30) 9.744e+12 -0.350 0.000

811.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.3	+5.8	+6.0

Arrhenius(A=(4.58e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cdpri_Csrad]""")

H298 (kcal/mol) = -40.37
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -38.78

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C3H7(19), CCC(10); ! Exact match found for rate rule [C_rad/H/NonDeC;Cdpri_Csrad] C3H7(19)+C4H7(52)=CCC(10)+C4H6(140) 4.580e+12 0.000 6.000

812.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -17.99
G298 (kcal/mol) = -75.84

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(20)+C4H8(57)=C3H7(19)+C4H7(52) 2.151e+11 0.608 0.456

813.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -18.33
G298 (kcal/mol) = -73.09

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C4H8(144)=C3H7(19)+C4H7(52) 3.336e+13 -0.192 -0.001

814.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.4	+5.6	+6.3

Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -6.15
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -6.32

! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(105)=C3H7(19)+C4H7(52) 1.020e+03 3.100 8.820

815.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.4	+4.1	+4.6

Arrhenius(A=(0.00116219,'m^3/(mol*s)'), n=2.41, Ea=(16.8889,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsCsH]""")

H298 (kcal/mol) = -5.68
S298 (cal/mol*K) = -33.30
G298 (kcal/mol) = 4.24

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H14(301); C3H7(19), C7H14(301); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsCsH] C3H7(19)+C4H7(52)=C7H14(301) 1.162e+03 2.410 4.037

816.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.7	+4.4	+4.8

Arrhenius(A=(0.00462615,'m^3/(mol*s)'), n=2.29083, Ea=(15.6905,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsCsH]""")

H298 (kcal/mol) = -7.69
S298 (cal/mol*K) = -28.75
G298 (kcal/mol) = 0.88

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H14(302); C3H7(19), C7H14(302); ! Estimated using an average for rate rule [Cd_R;CsJ-CsCsH] C3H7(19)+C4H7(52)=C7H14(302) 4.626e+03 2.291 3.750

817.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.4	+6.3	+6.2

Arrhenius(A=(3.25e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C_rad/H/NonDeC] for rate rule [C_rad/H/CdCs;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -72.22
S298 (cal/mol*K) = -43.15
G298 (kcal/mol) = -59.37

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H14(303); C3H7(19), C7H14(303); ! Estimated using template [C_sec_rad;C_rad/H/NonDeC] for rate rule [C_rad/H/CdCs;C_rad/H/NonDeC] C3H7(19)+C4H7(52)=C7H14(303) 3.250e+14 -0.700 0.000

818.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.1	+7.0	+7.0

H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -51.03

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H7(52)=C3H6(18)+C4H8(43) 1.374e+14 -0.350 -0.130

819.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -17.99
G298 (kcal/mol) = -75.84

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C4H8(145)=C3H7(19)+C4H7(52) 2.363e+11 0.419 0.065

820.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.5	+5.4	+6.0

Arrhenius(A=(0.00796,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35

! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(143)=C3H7(19)+C4H7(52) 7.960e-03 4.340 1.900

821.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.7	+4.4	+4.8

Arrhenius(A=(0.00462615,'m^3/(mol*s)'), n=2.29083, Ea=(15.6905,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsCsH]""")

H298 (kcal/mol) = -5.68
S298 (cal/mol*K) = -33.60
G298 (kcal/mol) = 4.33

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H14(304); C3H7(19), C7H14(304); ! Estimated using an average for rate rule [Cd_R;CsJ-CsCsH] C3H7(19)+C4H7(52)=C7H14(304) 4.626e+03 2.291 3.750

822.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.0	+7.0	+6.9

Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -73.97
S298 (cal/mol*K) = -41.30
G298 (kcal/mol) = -61.67

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H14(305); C3H7(19), C7H14(305); ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H/NonDeC] C3H7(19)+C4H7(52)=C7H14(305) 1.150e+14 -0.350 -0.130

823.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -64.95

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H6(20)=C3H6(18)+C3H7(19) 2.363e+11 0.419 0.065

824.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C3H7(19)=C3H6(18)+C3H7(19) 3.336e+13 -0.192 -0.001

825.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.0	+4.1	+4.8

Arrhenius(A=(0.001008,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = -8.38

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C3H7(19), CCC(10); ! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C3H7(19)=CCC(10)+C3H5(40) 1.008e-03 4.340 4.700

826.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.5	+5.4	+6.0

H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35

! Template reaction: H_Abstraction ! Flux pairs: C3H5(39), C3H6(18); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 2 CCC(10)+C3H5(39)=C3H6(18)+C3H7(19) 7.960e-03 4.340 1.900

827.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.4	+5.6	+6.3

Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -13.68

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+C3H5(32)=C3H6(18)+C3H7(19) 1.020e+03 3.100 8.820

828.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.0	+3.8	+4.3

Arrhenius(A=(818,'cm^3/(mol*s)'), n=2.41, Ea=(22.3844,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsCsH]""")

H298 (kcal/mol) = -19.67
S298 (cal/mol*K) = -40.33
G298 (kcal/mol) = -7.65

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H13(306); C3H7(19), C6H13(306); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsCsH] C3H6(18)+C3H7(19)=C6H13(306) 8.180e+02 2.410 5.350

829.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.8	+4.6	+5.1

Arrhenius(A=(0.00208818,'m^3/(mol*s)'), n=2.486, Ea=(17.9703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsCsH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsCsH]""")

H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -36.23
G298 (kcal/mol) = -10.08

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H13(307); C3H7(19), C6H13(307); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsCsH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsCsH] C3H6(18)+C3H7(19)=C6H13(307) 2.088e+03 2.486 4.295

830.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.0	+6.9	+6.8

H298 (kcal/mol) = -62.71
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -59.82

! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C3H7(19)=CCC(10)+C3H6(18) 1.266e+15 -0.700 0.000

831.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.4	+6.3	+6.2

Arrhenius(A=(3.25e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C_rad/H/NonDeC]""")

H298 (kcal/mol) = -85.03
S298 (cal/mol*K) = -50.62
G298 (kcal/mol) = -69.95

! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C6H14(308); C3H7(19), C6H14(308); ! Exact match found for rate rule [C_rad/H/NonDeC;C_rad/H/NonDeC] C3H7(19)+C3H7(19)=C6H14(308) 3.250e+14 -0.700 0.000

832.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.9

Arrhenius(A=(6.63e+07,'cm^3/(mol*s)','*|/',0.25), n=1.475, Ea=(-1.651,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1 CH2 + C2H2 <=> CH3CCH in 1,2_Insertion_carbene/training""")

H298 (kcal/mol) = -112.12
S298 (cal/mol*K) = -33.94
G298 (kcal/mol) = -102.01

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C#CC(38); C#C(25), C#CC(38); ! Matched reaction 1 CH2 + C2H2 <=> CH3CCH in 1,2_Insertion_carbene/training C#C(25)+CH2(2)=C#CC(38) 6.630e+07 1.475 -1.651

833.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(3.48096e+07,'m^3/(mol*s)'), n=0.0521875, Ea=(-0.0866219,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_methyl] + [Ct_rad/Ct;Y_rad] for rate rule [Ct_rad/Ct;C_methyl]""")

H298 (kcal/mol) = -125.07
S298 (cal/mol*K) = -38.60
G298 (kcal/mol) = -113.57

! Template reaction: R_Recombination ! Flux pairs: C2H(31), C#CC(38); CH3(4), C#CC(38); ! Estimated using average of templates [Y_rad;C_methyl] + [Ct_rad/Ct;Y_rad] for rate rule [Ct_rad/Ct;C_methyl] CH3(4)+C2H(31)=C#CC(38) 3.481e+13 0.052 -0.021

834.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.9	+7.9	+8.0

Arrhenius(A=(1.13445e+07,'m^3/(mol*s)'), n=0.276667, Ea=(-0.343088,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;H_rad] for rate rule [C_rad/H2/Ct;H_rad]""")

H298 (kcal/mol) = -89.40
S298 (cal/mol*K) = -27.71
G298 (kcal/mol) = -81.14

! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C#CC(38); H(6), C#CC(38); ! Estimated using template [C_pri_rad;H_rad] for rate rule [C_rad/H2/Ct;H_rad] C3H3(309)+H(6)=C#CC(38) 1.134e+13 0.277 -0.082

835.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.3	+8.3

Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Ct_rad/Ct]""")

H298 (kcal/mol) = -132.70
S298 (cal/mol*K) = -29.53
G298 (kcal/mol) = -123.90

! Template reaction: R_Recombination ! Flux pairs: H(6), C#CC(38); C3H3(310), C#CC(38); ! Exact match found for rate rule [H_rad;Ct_rad/Ct] C3H3(310)+H(6)=C#CC(38) 1.810e+14 0.000 0.000

837.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.9	+7.1	+7.3

Arrhenius(A=(170,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad]""")

H298 (kcal/mol) = -78.13
S298 (cal/mol*K) = -6.19
G298 (kcal/mol) = -76.29

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H5(32), C#CC(38); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] CH2(7)+C3H5(32)=CH3(4)+C#CC(38) 1.700e+08 1.500 -0.890

838.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.2	+7.4	+7.6

H298 (kcal/mol) = -75.93
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -73.96

! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H5(39), C#CC(38); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C3H5(39)=CH3(4)+C#CC(38) 3.400e+08 1.500 -0.890

839.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.2	+5.3	+6.0

Arrhenius(A=(0.01923,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_methyl] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -15.41
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = -14.93

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_methyl] ! Multiplied by reaction path degeneracy 3 CH3(4)+C#CC(38)=C3H3(309)+C(3) 1.923e-02 4.340 5.200

840.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.1	+6.2	+6.2

H298 (kcal/mol) = -27.89
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -27.83

! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C3H3(310), C#CC(38); ! Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C3H3(310)+C(3)=CH3(4)+C#CC(38) 1.812e+12 0.000 0.500

841.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.4	+5.5	+6.1

Arrhenius(A=(138000,'cm^3/(mol*s)'), n=2.41, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-HHH]""")

H298 (kcal/mol) = -23.88
S298 (cal/mol*K) = -32.89
G298 (kcal/mol) = -14.07

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H7(311); C#CC(38), C4H7(311); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-HHH] CH3(4)+C#CC(38)=C4H7(311) 1.380e+05 2.410 8.800

842.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.9	+5.9	+6.4

Arrhenius(A=(178000,'cm^3/(mol*s)'), n=2.41, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH]""")

H298 (kcal/mol) = -25.50
S298 (cal/mol*K) = -31.44
G298 (kcal/mol) = -16.13

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H7(142); C#CC(38), C4H7(142); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH] CH3(4)+C#CC(38)=C4H7(142) 1.780e+05 2.410 7.200

843.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -66.09

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H4(9)+C3H5(32)=C2H5(5)+C#CC(38) 1.295e+11 0.321 1.090

844.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -63.77

! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C3H5(39)=C2H5(5)+C#CC(38) 2.589e+11 0.321 1.090

845.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.3	+4.4	+5.2

Arrhenius(A=(0.002709,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Ct;C_rad/H2/Cs] for rate rule [C/H3/Ct;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = -10.36

! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;C_rad/H2/Cs] for rate rule [C/H3/Ct;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C#CC(38)=C3H3(309)+ethane(1) 2.709e-03 4.340 5.500

846.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -32.40

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C3H3(310)+ethane(1)=C2H5(5)+C#CC(38) 3.612e+12 0.000 0.000

847.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -11.44

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H9(312); C#CC(38), C5H9(312); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C2H5(5)+C#CC(38)=C5H9(312) 1.400e+04 2.410 8.230

848.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.14
G298 (kcal/mol) = -13.49

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H9(313); C#CC(38), C5H9(313); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C2H5(5)+C#CC(38)=C5H9(313) 1.810e+04 2.410 6.630

850.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+6.3	+7.2	+7.9

Arrhenius(A=(0.813,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;H_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -14.81
S298 (cal/mol*K) = 4.11
G298 (kcal/mol) = -16.03

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;H_rad] ! Multiplied by reaction path degeneracy 3 H(6)+C#CC(38)=C3H3(309)+H2(12) 8.130e-01 4.340 3.100

851.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.6	+6.7	+6.8

H298 (kcal/mol) = -28.49
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -26.73

! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C3H3(310), C#CC(38); ! Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C3H3(310)+H2(12)=H(6)+C#CC(38) 1.080e+13 0.000 2.170

854.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.8	+6.8

Arrhenius(A=(3.45097e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -53.37
S298 (cal/mol*K) = -7.70
G298 (kcal/mol) = -51.08

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C2H5(5), C2H4(8); ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H3(309)+C2H5(5)=C2H4(8)+C#CC(38) 3.451e+13 -0.233 -0.043

855.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.11
S298 (cal/mol*K) = 24.32
G298 (kcal/mol) = -48.36

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(314), C2H4(8); C5H8(314), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(314)=C2H4(8)+C#CC(38) 1.000e+13 0.000 0.000

856.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.73
S298 (cal/mol*K) = 25.77
G298 (kcal/mol) = -50.41

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(315), C2H4(8); C5H8(315), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(315)=C2H4(8)+C#CC(38) 1.000e+13 0.000 0.000

858.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -65.81
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -62.71

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H6(20)+C3H5(32)=C3H7(14)+C#CC(38) 6.474e+10 0.321 1.090

859.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -63.61
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -60.38

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C3H5(39)=C3H7(14)+C#CC(38) 1.295e+11 0.321 1.090

860.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -66.09

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H5(32), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(21)+C3H5(32)=C3H7(14)+C#CC(38) 2.277e+06 1.870 -1.110

861.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.8	+7.0

H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -63.77

! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C3H5(39)=C3H7(14)+C#CC(38) 4.554e+06 1.870 -1.110

862.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.3	+4.4	+5.2

Arrhenius(A=(0.002709,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = -10.36

! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C#CC(38)=C3H3(309)+CCC(10) 2.709e-03 4.340 5.500

863.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -32.40

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C3H3(310)+CCC(10)=C3H7(14)+C#CC(38) 1.866e-04 4.870 3.500

864.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -11.44

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H11(316); C#CC(38), C6H11(316); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C3H7(14)+C#CC(38)=C6H11(316) 1.400e+04 2.410 8.230

865.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.14
G298 (kcal/mol) = -13.49

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H11(317); C#CC(38), C6H11(317); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C3H7(14)+C#CC(38)=C6H11(317) 1.810e+04 2.410 6.630

866.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -76.80

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C#CC(38); C3H5(32), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H2(26)+C3H5(32)=C#CC(38)+C2H3(13) 1.295e+11 0.321 1.090

867.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.3	+6.4

H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -6.35
G298 (kcal/mol) = -74.47

! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C#CC(38); C3H5(39), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H2(26)+C3H5(39)=C#CC(38)+C2H3(13) 2.589e+11 0.321 1.090

868.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.2	+6.0	+6.6

Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -21.80
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -20.65

! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C2H3(13)=C3H3(309)+C2H4(8) 2.076e-02 4.340 0.600

869.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.0	+5.8	+6.2

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -22.11

! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C3H3(310), C#CC(38); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C3H3(310)+C2H4(8)=C#CC(38)+C2H3(13) 1.943e+08 1.441 7.541

870.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.1	+5.9	+6.4

Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")

H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -27.12

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H7(318); C#CC(38), C5H7(318); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C#CC(38)+C2H3(13)=C5H7(318) 9.460e+04 2.410 4.970

871.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.6	+6.2	+6.7

Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")

H298 (kcal/mol) = -40.79
S298 (cal/mol*K) = -37.51
G298 (kcal/mol) = -29.61

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H7(319); C#CC(38), C5H7(319); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C#CC(38)+C2H3(13)=C5H7(319) 1.220e+05 2.410 3.370

872.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.05
S298 (cal/mol*K) = -8.88
G298 (kcal/mol) = -52.41

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C2H3(13)=C#C(25)+C#CC(38) 2.277e+06 1.870 -1.110

873.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -36.06
S298 (cal/mol*K) = 27.53
G298 (kcal/mol) = -44.27

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H6(320), C#C(25); C5H6(320), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H6(320)=C#C(25)+C#CC(38) 1.000e+13 0.000 0.000

874.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -38.03
S298 (cal/mol*K) = 29.29
G298 (kcal/mol) = -46.76

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H6(321), C#C(25); C5H6(321), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H6(321)=C#C(25)+C#CC(38) 1.000e+13 0.000 0.000

875.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")

H298 (kcal/mol) = -48.96
S298 (cal/mol*K) = -6.71
G298 (kcal/mol) = -46.96

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C#CC(38); C3H5(32), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C3H5(32)+C3H4(41)=C3H5(32)+C#CC(38) 1.138e+06 1.870 -1.110

876.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.76
S298 (cal/mol*K) = -7.13
G298 (kcal/mol) = -44.64

! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C#CC(38); C3H5(39), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C3H4(41)=C3H5(32)+C#CC(38) 2.277e+06 1.870 -1.110

877.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.2	+6.0	+6.6

Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -21.80
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -21.47

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C#CC(38)=C3H3(309)+C3H6(18) 2.076e-02 4.340 0.600

878.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.7	+5.5	+5.9

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -21.29

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(32); C3H3(310), C#CC(38); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C3H3(310)+C3H6(18)=C3H5(32)+C#CC(38) 9.716e+07 1.441 7.541

879.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.1	+5.9	+6.4

Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")

H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -27.12

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H9(322); C#CC(38), C6H9(322); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C3H5(32)+C#CC(38)=C6H9(322) 9.460e+04 2.410 4.970

880.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.6	+6.2	+6.7

Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")

H298 (kcal/mol) = -40.79
S298 (cal/mol*K) = -37.51
G298 (kcal/mol) = -29.61

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H9(323); C#CC(38), C6H9(323); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C3H5(32)+C#CC(38)=C6H9(323) 1.220e+05 2.410 3.370

881.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -39.55
S298 (cal/mol*K) = 3.59
G298 (kcal/mol) = -40.63

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C#CC(38); C3H5(32), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C4H6(54)+C3H5(32)=C4H7(28)+C#CC(38) 6.474e+10 0.321 1.090

882.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -37.35
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -38.30

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C#CC(38); C3H5(39), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C3H5(39)=C4H7(28)+C#CC(38) 1.295e+11 0.321 1.090

883.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = -76.39

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C#CC(38); C3H5(32), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C4H6(34)+C3H5(32)=C4H7(28)+C#CC(38) 3.224e+06 1.902 -1.131

884.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -74.06

! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C#CC(38); C3H5(39), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C3H5(39)=C4H7(28)+C#CC(38) 6.447e+06 1.902 -1.131

885.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

Arrhenius(A=(4.01779e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -4.02
G298 (kcal/mol) = -54.95

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(16), C4H7(28); ! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H3(309)+C4H8(16)=C4H7(28)+C#CC(38) 4.018e+12 0.000 -0.043

886.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.8	+6.8

H298 (kcal/mol) = -53.49
S298 (cal/mol*K) = -7.11
G298 (kcal/mol) = -51.37

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(57), C4H7(28); ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H3(309)+C4H8(57)=C4H7(28)+C#CC(38) 3.451e+13 -0.233 -0.043

887.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.3	+4.4	+5.2

H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -10.77

! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C4H7(28)+C#CC(38)=C3H3(309)+C4H8(27) 2.709e-03 4.340 5.500

888.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C3H3(310)+C4H8(27)=C4H7(28)+C#CC(38) 1.806e+12 0.000 0.000

889.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -11.44

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H11(324); C#CC(38), C7H11(324); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C4H7(28)+C#CC(38)=C7H11(324) 1.400e+04 2.410 8.230

890.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.14
G298 (kcal/mol) = -13.49

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H11(325); C#CC(38), C7H11(325); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C4H7(28)+C#CC(38)=C7H11(325) 1.810e+04 2.410 6.630

891.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.23
S298 (cal/mol*K) = 25.14
G298 (kcal/mol) = -48.73

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(326), C4H7(28); C7H11(326), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(326)=C4H7(28)+C#CC(38) 1.000e+13 0.000 0.000

892.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = 26.59
G298 (kcal/mol) = -50.78

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(327), C4H7(28); C7H11(327), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(327)=C4H7(28)+C#CC(38) 1.000e+13 0.000 0.000

893.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = 29.01
G298 (kcal/mol) = -50.54

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(328), C4H7(28); C7H11(328), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(328)=C4H7(28)+C#CC(38) 1.000e+13 0.000 0.000

894.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.51
S298 (cal/mol*K) = 30.46
G298 (kcal/mol) = -53.59

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(329), C4H7(28); C7H11(329), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(329)=C4H7(28)+C#CC(38) 1.000e+13 0.000 0.000

895.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad]""")

H298 (kcal/mol) = -73.36
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -70.26

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H5(32), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] C3H5(32)+C4H6(91)=C4H7(50)+C#CC(38) 1.138e+06 1.870 -1.110

896.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -71.16
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -67.93

! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H6(91)=C4H7(50)+C#CC(38) 2.277e+06 1.870 -1.110

897.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.3	+4.4	+5.2

H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -10.68

! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C4H7(50)+C#CC(38)=C3H3(309)+CC1CC1(93) 2.709e-03 4.340 5.500

898.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -32.08

! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C3H3(310)+CC1CC1(93)=C4H7(50)+C#CC(38) 1.806e+12 0.000 0.000

899.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.6	+4.6	+5.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")

H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.89
G298 (kcal/mol) = -11.35

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H11(330); C#CC(38), C7H11(330); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C4H7(50)+C#CC(38)=C7H11(330) 1.400e+04 2.410 8.230

900.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.9	+5.5

Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")

H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.44
G298 (kcal/mol) = -13.40

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H11(331); C#CC(38), C7H11(331); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C4H7(50)+C#CC(38)=C7H11(331) 1.810e+04 2.410 6.630

901.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = -75.98

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C#CC(38); C3H5(32), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C3H5(32)+C4H5(36)=C4H6(30)+C#CC(38) 3.224e+06 1.902 -1.131

902.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -9.11
G298 (kcal/mol) = -73.65

! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C#CC(38); C3H5(39), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C3H5(39)=C4H6(30)+C#CC(38) 6.447e+06 1.902 -1.131

903.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Ct;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -60.10
S298 (cal/mol*K) = -10.72
G298 (kcal/mol) = -56.91

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H7(28), C4H6(30); ! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Ct;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C4H7(28)=C4H6(30)+C#CC(38) 2.009e+12 0.000 -0.043

904.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.8	+6.8

H298 (kcal/mol) = -44.09
S298 (cal/mol*K) = -4.33
G298 (kcal/mol) = -42.80

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H7(52), C4H6(30); ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H3(309)+C4H7(52)=C4H6(30)+C#CC(38) 3.451e+13 -0.233 -0.043

905.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -32.30
S298 (cal/mol*K) = 27.29
G298 (kcal/mol) = -40.44

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(332), C4H6(30); C7H10(332), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(332)=C4H6(30)+C#CC(38) 1.000e+13 0.000 0.000

906.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -33.92
S298 (cal/mol*K) = 28.74
G298 (kcal/mol) = -42.49

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(333), C4H6(30); C7H10(333), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(333)=C4H6(30)+C#CC(38) 1.000e+13 0.000 0.000

907.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -46.06
S298 (cal/mol*K) = 25.41
G298 (kcal/mol) = -53.64

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(334), C4H6(30); C7H10(334), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(334)=C4H6(30)+C#CC(38) 1.000e+13 0.000 0.000

908.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.68
S298 (cal/mol*K) = 26.86
G298 (kcal/mol) = -55.69

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(335), C4H6(30); C7H10(335), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(335)=C4H6(30)+C#CC(38) 1.000e+13 0.000 0.000

909.

⇔

Diels_alder_addition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.6	-3.5	-0.9	+0.5

Arrhenius(A=(0.488,'cm^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -52.51
S298 (cal/mol*K) = -40.66
G298 (kcal/mol) = -40.39

! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C7H10(336); C#CC(38), C7H10(336); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C#CC(38)=C7H10(336) 4.880e-01 2.980 28.100

910.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -54.73

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C#CC(38); C3H5(32), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C4H6(54)+C3H5(32)=C4H7(52)+C#CC(38) 6.474e+10 0.321 1.090

911.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -53.36
S298 (cal/mol*K) = -3.21
G298 (kcal/mol) = -52.41

! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C#CC(38); C3H5(39), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C3H5(39)=C4H7(52)+C#CC(38) 1.295e+11 0.321 1.090

912.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.7	+6.9

Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")

H298 (kcal/mol) = -71.96
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -69.03

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C#CC(38); C3H5(32), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C3H5(32)+C4H6(105)=C4H7(52)+C#CC(38) 3.224e+06 1.902 -1.131

913.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

H298 (kcal/mol) = -69.76
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -66.70

! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C#CC(38); C3H5(39), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H6(105)=C4H7(52)+C#CC(38) 6.447e+06 1.902 -1.131

914.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.5	+6.6

Arrhenius(A=(6.63981e+06,'m^3/(mol*s)'), n=-0.0466667, Ea=(4.28442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -69.50
S298 (cal/mol*K) = -13.50
G298 (kcal/mol) = -65.48

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(57), C4H7(52); ! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H3(309)+C4H8(57)=C4H7(52)+C#CC(38) 6.640e+12 -0.047 1.024

915.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.1	+7.1

Arrhenius(A=(6.90195e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -13.83
G298 (kcal/mol) = -62.73

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(144), C4H7(52); ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H3(309)+C4H8(144)=C4H7(52)+C#CC(38) 6.902e+13 -0.233 -0.043

916.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.8	+1.7	+3.6	+4.6

Arrhenius(A=(0.00837,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H/CdCs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = 4.31
S298 (cal/mol*K) = 3.26
G298 (kcal/mol) = 3.34

! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C#CC(38)=C3H3(309)+C4H8(27) 8.370e-03 4.340 14.800

917.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.0	+2.9	+4.2	+5.1

Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -47.61
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -46.10

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H3(310), C#CC(38); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C3H3(310)+C4H8(27)=C4H7(52)+C#CC(38) 5.080e-04 4.590 7.160

918.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.6	+2.4	+3.9	+4.7

Arrhenius(A=(25400,'cm^3/(mol*s)'), n=2.41, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdCsH]""")

H298 (kcal/mol) = -8.11
S298 (cal/mol*K) = -34.61
G298 (kcal/mol) = 2.20

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(337); C#CC(38), C7H11(337); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdCsH] C4H7(52)+C#CC(38)=C7H11(337) 2.540e+04 2.410 14.850

919.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.8	+2.8	+4.2	+5.0

Arrhenius(A=(32700,'cm^3/(mol*s)'), n=2.41, Ea=(55.438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdCsH]""")

H298 (kcal/mol) = -9.73
S298 (cal/mol*K) = -33.16
G298 (kcal/mol) = 0.15

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(338); C#CC(38), C7H11(338); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdCsH] C4H7(52)+C#CC(38)=C7H11(338) 3.270e+04 2.410 13.250

920.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -54.59
S298 (cal/mol*K) = 17.04
G298 (kcal/mol) = -59.67

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(339), C4H7(52); C7H11(339), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(339)=C4H7(52)+C#CC(38) 1.000e+13 0.000 0.000

921.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -56.21
S298 (cal/mol*K) = 18.49
G298 (kcal/mol) = -61.72

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(340), C4H7(52); C7H11(340), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(340)=C4H7(52)+C#CC(38) 1.000e+13 0.000 0.000

922.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -55.25
S298 (cal/mol*K) = 21.60
G298 (kcal/mol) = -61.69

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(341), C4H7(52); C7H11(341), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H11(341)=C4H7(52)+C#CC(38) 2.000e+13 0.000 0.000

923.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+13.3	+13.3	+13.3

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -57.87
S298 (cal/mol*K) = 23.05
G298 (kcal/mol) = -64.74

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(342), C4H7(52); C7H11(342), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H11(342)=C4H7(52)+C#CC(38) 2.000e+13 0.000 0.000

924.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -69.50
S298 (cal/mol*K) = -13.50
G298 (kcal/mol) = -65.48

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(145), C4H7(52); ! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C4H8(145)=C4H7(52)+C#CC(38) 2.009e+12 0.000 -0.043

925.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.5	+4.0	+4.9

Arrhenius(A=(0.004434,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H2/Ct] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Ct] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -1.20
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = -1.00

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H3(309), C#CC(38); ! Estimated using template [C/H3/Cd;C_rad/H2/Ct] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Ct] ! Multiplied by reaction path degeneracy 6 C3H3(309)+C4H8(43)=C4H7(52)+C#CC(38) 4.434e-03 4.340 9.800

926.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.2	+6.3	+7.0

H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -2.49
G298 (kcal/mol) = -43.76

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C3H3(310)+C4H8(43)=C4H7(52)+C#CC(38) 5.838e+00 3.867 5.322

927.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+3.1	+4.6	+5.5

Arrhenius(A=(146000,'cm^3/(mol*s)'), n=2.41, Ea=(63.1366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH]""")

H298 (kcal/mol) = -8.97
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = 0.27

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(343); C#CC(38), C7H11(343); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH] C4H7(52)+C#CC(38)=C7H11(343) 1.460e+05 2.410 15.090

928.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+3.2	+4.5	+5.2

Arrhenius(A=(267000,'cm^3/(mol*s)'), n=2.15, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH]""")

H298 (kcal/mol) = -10.59
S298 (cal/mol*K) = -29.57
G298 (kcal/mol) = -1.78

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(344); C#CC(38), C7H11(344); ! Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH] C4H7(52)+C#CC(38)=C7H11(344) 2.670e+05 2.150 12.300

929.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -55.25
S298 (cal/mol*K) = 21.90
G298 (kcal/mol) = -61.78

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(345), C4H7(52); C7H11(345), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(345)=C4H7(52)+C#CC(38) 1.000e+13 0.000 0.000

930.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -57.87
S298 (cal/mol*K) = 23.35
G298 (kcal/mol) = -64.83

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(346), C4H7(52); C7H11(346), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(346)=C4H7(52)+C#CC(38) 1.000e+13 0.000 0.000

931.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")

H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -54.32

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C#CC(38); C3H5(32), C3H6(18); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C3H5(32)+C3H5(40)=C3H6(18)+C#CC(38) 1.138e+06 1.870 -1.110

932.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -53.36
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -52.00

! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C#CC(38); C3H5(39), C3H6(18); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C3H5(39)=C3H6(18)+C#CC(38) 2.277e+06 1.870 -1.110

934.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

H298 (kcal/mol) = -56.31
S298 (cal/mol*K) = -5.78
G298 (kcal/mol) = -54.59

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C3H7(14), C3H6(18); ! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C3H7(14)=C3H6(18)+C#CC(38) 2.009e+12 0.000 -0.043

935.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.1	+7.1

H298 (kcal/mol) = -53.66
S298 (cal/mol*K) = -5.50
G298 (kcal/mol) = -52.03

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C3H7(19), C3H6(18); ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H3(309)+C3H7(19)=C3H6(18)+C#CC(38) 6.902e+13 -0.233 -0.043

936.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -41.40
S298 (cal/mol*K) = 24.53
G298 (kcal/mol) = -48.71

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(347), C3H6(18); C6H10(347), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(347)=C3H6(18)+C#CC(38) 1.000e+13 0.000 0.000

937.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = 25.98
G298 (kcal/mol) = -50.77

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(348), C3H6(18); C6H10(348), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(348)=C3H6(18)+C#CC(38) 1.000e+13 0.000 0.000

938.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.06
S298 (cal/mol*K) = 28.63
G298 (kcal/mol) = -50.59

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(349), C3H6(18); C6H10(349), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(349)=C3H6(18)+C#CC(38) 1.000e+13 0.000 0.000

939.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -44.68
S298 (cal/mol*K) = 30.08
G298 (kcal/mol) = -53.65

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(350), C3H6(18); C6H10(350), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(350)=C3H6(18)+C#CC(38) 1.000e+13 0.000 0.000

940.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -65.27

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H6(20)+C3H5(32)=C3H7(19)+C#CC(38) 6.474e+10 0.321 1.090

941.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -11.13
G298 (kcal/mol) = -62.95

! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C3H5(39)=C3H7(19)+C#CC(38) 1.295e+11 0.321 1.090

942.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+3.4	+4.5	+5.2

Arrhenius(A=(0.00315,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Ct;C_rad/H/NonDeC] for rate rule [C/H3/Ct;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -9.05
S298 (cal/mol*K) = -4.21
G298 (kcal/mol) = -7.79

! Template reaction: H_Abstraction ! Flux pairs: C3H7(19), CCC(10); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;C_rad/H/NonDeC] for rate rule [C/H3/Ct;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 3 C3H7(19)+C#CC(38)=C3H3(309)+CCC(10) 3.150e-03 4.340 5.300

943.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.1

H298 (kcal/mol) = -34.25
S298 (cal/mol*K) = 2.40
G298 (kcal/mol) = -34.97

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C3H3(310), C#CC(38); ! Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C3H3(310)+CCC(10)=C3H7(19)+C#CC(38) 1.210e+12 0.000 0.000

944.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.7	+4.7	+5.2

Arrhenius(A=(11300,'cm^3/(mol*s)'), n=2.41, Ea=(29.4554,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsCsH]""")

H298 (kcal/mol) = -20.68
S298 (cal/mol*K) = -38.99
G298 (kcal/mol) = -9.06

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H11(351); C#CC(38), C6H11(351); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsCsH] C3H7(19)+C#CC(38)=C6H11(351) 1.130e+04 2.410 7.040

945.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+4.2	+5.0	+5.5

Arrhenius(A=(14500,'cm^3/(mol*s)'), n=2.41, Ea=(22.761,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsCsH]""")

H298 (kcal/mol) = -23.30
S298 (cal/mol*K) = -37.54
G298 (kcal/mol) = -12.11

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H11(352); C#CC(38), C6H11(352); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsCsH] C3H7(19)+C#CC(38)=C6H11(352) 1.450e+04 2.410 5.440

946.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.2	+6.4

Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad]""")

H298 (kcal/mol) = -56.76
S298 (cal/mol*K) = -6.22
G298 (kcal/mol) = -54.91

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C3H5(32), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] C3H3(309)+C3H5(32)=C#CC(38)+C#CC(38) 1.138e+06 1.870 -1.110

947.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -54.56
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -52.59

! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C3H5(39)=C#CC(38)+C#CC(38) 2.277e+06 1.870 -1.110

948.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -35.57
S298 (cal/mol*K) = 31.16
G298 (kcal/mol) = -44.86

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(353), C#CC(38); C6H8(353), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(353)=C#CC(38)+C#CC(38) 1.000e+13 0.000 0.000

949.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -37.54
S298 (cal/mol*K) = 31.54
G298 (kcal/mol) = -46.94

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(354), C#CC(38); C6H8(354), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(354)=C#CC(38)+C#CC(38) 1.000e+13 0.000 0.000

950.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -39.51
S298 (cal/mol*K) = 34.68
G298 (kcal/mol) = -49.85

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(355), C#CC(38); C6H8(355), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(355)=C#CC(38)+C#CC(38) 1.000e+13 0.000 0.000

951.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+7.3	+7.7	+7.9

Arrhenius(A=(4.18e+08,'cm^3/(mol*s)'), n=1.64, Ea=(4.89528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;HJ] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -37.28
S298 (cal/mol*K) = -20.27
G298 (kcal/mol) = -31.24

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C3H5(39); H(6), C3H5(39); ! Exact match found for rate rule [Cds-HH_Ca;HJ] ! Multiplied by reaction path degeneracy 2 C3H4(356)+H(6)=C3H5(39) 4.180e+08 1.640 1.170

952.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.2	+4.2	+7.4	+9.0

Arrhenius(A=(7.32e+09,'s^-1'), n=1.12, Ea=(172.799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -19.74

! Template reaction: intra_H_migration ! Flux pairs: C3H5(39), C3H5(40); ! Exact match found for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C3H5(39)=C3H5(40) 7.320e+09 1.120 41.300

953.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -25.66
G298 (kcal/mol) = -80.55

! Template reaction: R_Recombination ! Flux pairs: C3H4(357), C3H5(39); H(6), C3H5(39); ! Estimated using an average for rate rule [Y_rad;H_rad] C3H4(357)+H(6)=C3H5(39) 1.142e+13 0.062 -0.244

954.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")

H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -28.81
G298 (kcal/mol) = -102.61

! Template reaction: R_Recombination ! Flux pairs: C3H4(42), C3H5(39); H(6), C3H5(39); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C3H4(42)=C3H5(39) 1.142e+13 0.062 -0.244

955.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.8	+6.9

Arrhenius(A=(68777.9,'m^3/(mol*s)'), n=0.595, Ea=(-2.32212,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -67.53
S298 (cal/mol*K) = -9.05
G298 (kcal/mol) = -64.84

! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C3H5(39), C3H4(356); ! Estimated using template [C_methyl;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 CH3(4)+C3H5(39)=C3H4(356)+C(3) 6.878e+10 0.595 -0.555

956.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.2	+5.9	+6.3

Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(31.9239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Y_1centerbirad] for rate rule [Cd/H/NonDeC;CH2_triplet]""")

H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = -2.23

! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Y_1centerbirad] for rate rule [Cd/H/NonDeC;CH2_triplet] CH2(7)+C3H6(18)=CH3(4)+C3H5(39) 6.020e+10 0.700 7.630

957.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.2	+2.1	+3.6	+4.5

H298 (kcal/mol) = 6.39
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = 6.54

! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H5(39), C3H4(42); ! Exact match found for rate rule [X_H;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(4)+C3H5(39)=C(3)+C3H4(42) 1.620e+06 1.870 17.154

958.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.90132e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;Cd_rad] for rate rule [C_methyl;Cd_rad/NonDe]""")

H298 (kcal/mol) = -100.24
S298 (cal/mol*K) = -42.00
G298 (kcal/mol) = -87.72

! Template reaction: R_Recombination ! Flux pairs: CH3(4), C4H8(358); C3H5(39), C4H8(358); ! Estimated using template [C_methyl;Cd_rad] for rate rule [C_methyl;Cd_rad/NonDe] CH3(4)+C3H5(39)=C4H8(358) 1.901e+13 0.000 0.000

959.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -11.94
G298 (kcal/mol) = -60.26

! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C3H5(39)=C3H4(356)+ethane(1) 6.900e+13 -0.350 0.000

961.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.5	+5.7	+6.5

Arrhenius(A=(7.65434e-10,'m^3/(mol*s)'), n=4.9, Ea=(21.171,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11

! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+ethane(1)=C2H5(5)+C3H5(39) 7.654e-04 4.900 5.060

962.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe]""")

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.32
G298 (kcal/mol) = -85.50

! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H10(359); C3H5(39), C5H10(359); ! Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe] C2H5(5)+C3H5(39)=C5H10(359) 5.888e+12 0.194 -0.280

963.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.9	+8.0	+8.0

Arrhenius(A=(2.16599e+06,'m^3/(mol*s)'), n=0.5, Ea=(-1.24125,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -66.93
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -65.94

! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C3H5(39), C3H4(356); ! Estimated using template [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 H(6)+C3H5(39)=C3H4(356)+H2(12) 2.166e+12 0.500 -0.297

964.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.6	+4.1	+5.4	+6.1

H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = 5.20
G298 (kcal/mol) = 5.44

! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H5(39), C3H4(42); ! Exact match found for rate rule [X_H;H_rad] ! Multiplied by reaction path degeneracy 2 H(6)+C3H5(39)=H2(12)+C3H4(42) 4.800e+08 1.500 13.946

965.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -50.49

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(357)+C2H5(5)=C2H4(8)+C3H5(39) 1.668e+13 -0.192 -0.001

966.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -72.55

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C3H4(42)=C2H4(8)+C3H5(39) 1.668e+13 -0.192 -0.001

967.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.1	+5.6	+6.0

Arrhenius(A=(15180,'cm^3/(mol*s)'), n=2.41, Ea=(6.65256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -33.63
S298 (cal/mol*K) = -33.50
G298 (kcal/mol) = -23.65

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H9(360); C3H5(39), C5H9(360); ! Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C3H5(39)=C5H9(360) 1.518e+04 2.410 1.590

968.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -11.94
G298 (kcal/mol) = -60.26

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C3H5(39)=C3H4(356)+CCC(10) 6.900e+13 -0.350 0.000

969.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -11.13
G298 (kcal/mol) = -62.95

! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H5(39)=CCC(10)+C#CC(38) 2.277e+06 1.870 -1.110

971.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.3	+3.8	+4.7

Arrhenius(A=(0.00256,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = 7.97

! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C3H6(21)=C3H7(14)+C3H5(39) 2.560e-03 4.340 9.700

972.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.2	+6.0

Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 CCC(10)+C3H4(42)=C3H7(14)+C3H5(39) 1.866e-04 4.870 3.500

973.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe]""")

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.32
G298 (kcal/mol) = -85.50

! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H12(361); C3H5(39), C6H12(361); ! Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe] C3H7(14)+C3H5(39)=C6H12(361) 5.888e+12 0.194 -0.280

974.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -11.30
G298 (kcal/mol) = -70.56

! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C2H4(8); C3H5(39), C3H4(356); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C2H3(13)=C3H4(356)+C2H4(8) 4.560e+14 -0.700 0.000

976.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.2	+5.4	+6.1

Arrhenius(A=(7.07303e-05,'m^3/(mol*s)'), n=3.34571, Ea=(31.5859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 1.80
G298 (kcal/mol) = -2.74

! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C3H6(18), C3H5(39); ! Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 2 C2H2(26)+C3H6(18)=C3H5(39)+C2H3(13) 7.073e+01 3.346 7.549

977.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+3.2	+4.8	+5.8

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -0.82

! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C3H4(42), C3H5(39); ! Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 4 C2H4(8)+C3H4(42)=C3H5(39)+C2H3(13) 7.802e+03 2.881 15.083

978.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_rad/NonDe]""")

H298 (kcal/mol) = -115.18
S298 (cal/mol*K) = -47.00
G298 (kcal/mol) = -101.18

! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H8(362); C3H5(39), C5H8(362); ! Estimated using template [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_rad/NonDe] C3H5(39)+C2H3(13)=C5H8(362) 7.230e+13 0.000 0.000

979.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -51.82

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(357)+C2H3(13)=C#C(25)+C3H5(39) 1.295e+11 0.321 1.090

980.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -73.88

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C2H3(13)=C#C(25)+C3H5(39) 1.295e+11 0.321 1.090

981.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.1

Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct]""")

H298 (kcal/mol) = -23.70
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = -23.20

! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct] C3H6(18)+C2H(31)=C#C(25)+C3H5(39) 1.210e+12 0.000 0.000

982.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.3	+5.9	+6.3

Arrhenius(A=(48600,'cm^3/(mol*s)'), n=2.41, Ea=(11.4223,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -38.33
S298 (cal/mol*K) = -37.02
G298 (kcal/mol) = -27.30

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C5H7(363); C3H5(39), C5H7(363); ! Exact match found for rate rule [Ct-H_Ct-H;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C#C(25)+C3H5(39)=C5H7(363) 4.860e+04 2.410 2.730

983.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -71.38

! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C3H5(39), C3H4(356); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H5(39)=C3H4(356)+C3H6(18) 4.560e+14 -0.700 0.000

984.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.2	+5.2	+5.8

Arrhenius(A=(6.94875e-10,'m^3/(mol*s)'), n=4.605, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;Cd_Cd\H2_rad/Cs] + [C/H3/OneDe;Cd_rad/NonDeC] for rate rule [C/H3/OneDe;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -27.40
S298 (cal/mol*K) = -1.02
G298 (kcal/mol) = -27.10

! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H5(39), C3H6(18); ! Estimated using average of templates [C_pri;Cd_Cd\H2_rad/Cs] + [C/H3/OneDe;Cd_rad/NonDeC] for rate rule [C/H3/OneDe;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H5(39)=C3H6(18)+C3H4(41) 6.949e-04 4.605 1.900

985.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.4	+5.6	+6.2

Arrhenius(A=(0.000106095,'m^3/(mol*s)'), n=3.34571, Ea=(31.5859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C3H6(18), C3H5(39); ! Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C3H4(42)=C3H5(32)+C3H5(39) 1.061e+02 3.346 7.549

986.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

H298 (kcal/mol) = -115.18
S298 (cal/mol*K) = -47.00
G298 (kcal/mol) = -101.18

! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H10(364); C3H5(39), C6H10(364); ! Estimated using template [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_rad/NonDe] C3H5(32)+C3H5(39)=C6H10(364) 7.230e+13 0.000 0.000

987.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -10.57
G298 (kcal/mol) = -60.67

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C4H7(28)+C3H5(39)=C3H4(356)+C4H8(27) 6.900e+13 -0.350 0.000

988.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -9.76
G298 (kcal/mol) = -63.36

! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C3H5(39)=C4H8(27)+C#CC(38) 2.277e+06 1.870 -1.110

990.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -54.94
S298 (cal/mol*K) = -1.97
G298 (kcal/mol) = -54.36

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H4(357)+C4H8(16)=C4H7(28)+C3H5(39) 4.727e+11 0.419 0.065

991.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.1

H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -76.42

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H4(42)=C4H7(28)+C3H5(39) 4.727e+11 0.419 0.065

992.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -5.06
G298 (kcal/mol) = -50.79

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(357)+C4H8(57)=C4H7(28)+C3H5(39) 1.668e+13 -0.192 -0.001

993.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.6	+6.6

H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -72.85

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C3H4(42)=C4H7(28)+C3H5(39) 1.668e+13 -0.192 -0.001

994.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.8	+4.9	+5.6

Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_rad/NonDeC] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_rad/Cs]""")

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00

! Template reaction: H_Abstraction ! Flux pairs: C4H6(55), C4H7(28); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Cd_rad/NonDeC] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_rad/Cs] C3H6(18)+C4H6(55)=C4H7(28)+C3H5(39) 5.560e-03 4.340 4.500

995.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad] C3H6(18)+C4H6(34)=C4H7(28)+C3H5(39) 8.420e-01 3.500 9.670

996.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.3	+3.1	+4.5	+5.3

Arrhenius(A=(0.000714241,'m^3/(mol*s)'), n=2.92848, Ea=(47.9901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs;Y_rad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cs;Y_rad] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C3H4(42)=C4H7(28)+C3H5(39) 7.142e+02 2.928 11.470

997.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+4.1	+4.8	+5.2

Arrhenius(A=(3640,'cm^3/(mol*s)'), n=2.41, Ea=(12.8449,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-Cs]""")

H298 (kcal/mol) = -31.85
S298 (cal/mol*K) = -38.19
G298 (kcal/mol) = -20.47

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H12(365); C3H5(39), C7H12(365); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-Cs] C4H7(28)+C3H5(39)=C7H12(365) 3.640e+03 2.410 3.070

998.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+4.8	+5.4	+5.7

Arrhenius(A=(7620,'cm^3/(mol*s)'), n=2.41, Ea=(5.31368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-Cs]""")

H298 (kcal/mol) = -33.51
S298 (cal/mol*K) = -34.32
G298 (kcal/mol) = -23.28

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H12(366); C3H5(39), C7H12(366); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-Cs] C4H7(28)+C3H5(39)=C7H12(366) 7.620e+03 2.410 1.270

999.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe]""")

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.32
G298 (kcal/mol) = -85.50

! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C7H12(367); C3H5(39), C7H12(367); ! Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe] C4H7(28)+C3H5(39)=C7H12(367) 5.888e+12 0.194 -0.280

1000.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -10.87
G298 (kcal/mol) = -60.59

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C4H7(50)+C3H5(39)=C3H4(356)+CC1CC1(93) 6.900e+13 -0.350 0.000

1001.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -63.27

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H7(50)+C3H5(39)=C#CC(38)+CC1CC1(93) 2.277e+06 1.870 -1.110

1002.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+5.9	+5.9

Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;C/H/NdNd_Csrad] for rate rule [Cd_rad/NonDeC;C/H/NdNd_Csrad]""")

H298 (kcal/mol) = -63.46
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = -61.10

! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C3H5(39), C3H6(18); ! Estimated using template [Cd_rad;C/H/NdNd_Csrad] for rate rule [Cd_rad/NonDeC;C/H/NdNd_Csrad] C4H7(50)+C3H5(39)=C3H6(18)+C4H6(87) 8.430e+11 0.000 0.000

1003.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.6	+1.9	+3.5	+4.4

Arrhenius(A=(0.00148,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/NonDeC]""")

H298 (kcal/mol) = 3.00
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = 3.80

! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/NonDeC] C3H6(18)+C4H6(91)=C4H7(50)+C3H5(39) 1.480e-03 4.340 10.300

1004.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+4.0	+5.2	+5.9

H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -10.79

! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+CC1CC1(93)=C4H7(50)+C3H5(39) 2.882e+00 3.691 6.965

1005.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe]""")

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.62
G298 (kcal/mol) = -85.41

! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C7H12(368); C3H5(39), C7H12(368); ! Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe] C4H7(50)+C3H5(39)=C7H12(368) 5.888e+12 0.194 -0.280

1006.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.3	+4.3	+4.3

H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = -8.67
G298 (kcal/mol) = -56.32

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(357)+C4H7(28)=C4H6(30)+C3H5(39) 2.000e+10 0.000 0.000

1007.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.3	+4.3	+4.3

H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -11.81
G298 (kcal/mol) = -78.38

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C3H4(42)=C4H6(30)+C3H5(39) 2.000e+10 0.000 0.000

1008.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -2.28
G298 (kcal/mol) = -42.21

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H4(357)+C4H7(52)=C4H6(30)+C3H5(39) 1.500e+11 0.000 0.000

1009.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.2	+5.2	+5.2

H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -64.28

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C3H4(42)=C4H6(30)+C3H5(39) 1.500e+11 0.000 0.000

1010.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.7	+2.2	+3.8	+4.7

Arrhenius(A=(0.00455,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_rad/Cd]""")

H298 (kcal/mol) = 9.20
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = 9.28

! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_rad/Cd] C3H6(18)+C4H5(106)=C4H6(30)+C3H5(39) 4.550e-03 4.340 11.500

1011.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad]""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -1.91

! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad] C3H6(18)+C4H5(36)=C4H6(30)+C3H5(39) 8.420e-01 3.500 9.670

1012.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.6	+5.2	+5.6

Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.41, Ea=(12.6357,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -28.68
S298 (cal/mol*K) = -34.59
G298 (kcal/mol) = -18.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H11(369); C3H5(39), C7H11(369); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H5(39)=C7H11(369) 9.600e+03 2.410 3.020

1013.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+5.8	+6.1	+6.4

Arrhenius(A=(17100,'cm^3/(mol*s)'), n=2.41, Ea=(-6.35968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -42.44
S298 (cal/mol*K) = -36.47
G298 (kcal/mol) = -31.57

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H11(370); C3H5(39), C7H11(370); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H5(39)=C7H11(370) 1.710e+04 2.410 -1.520

1014.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.5	+6.4	+6.4

Arrhenius(A=(2.289e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -47.81
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -46.57

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C3H5(39)=C3H4(356)+C4H8(27) 2.289e+12 0.000 -0.550

1015.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.3	+6.2

Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -50.25
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = -49.25

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C3H5(39), C#CC(38); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C3H5(39)=C4H8(27)+C#CC(38) 1.526e+12 0.000 -0.550

1017.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.1	+5.5	+5.7

Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/NonDeC;Cdpri_Csrad]""")

H298 (kcal/mol) = -50.92
S298 (cal/mol*K) = -2.64
G298 (kcal/mol) = -50.14

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C3H5(39), C3H6(18); ! Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/NonDeC;Cdpri_Csrad] C4H7(52)+C3H5(39)=C3H6(18)+C4H6(140) 2.410e+12 0.000 6.000

1018.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -64.89

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H4(357)+C4H8(57)=C4H7(52)+C3H5(39) 2.151e+11 0.608 0.456

1019.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.2	+7.3

Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C3H4(42)=C4H7(52)+C3H5(39) 2.151e+11 0.608 0.456

1020.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -65.65
S298 (cal/mol*K) = -11.78
G298 (kcal/mol) = -62.14

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(357)+C4H8(144)=C4H7(52)+C3H5(39) 3.336e+13 -0.192 -0.001

1021.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -84.21

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C3H4(42)=C4H7(52)+C3H5(39) 3.336e+13 -0.192 -0.001

1022.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.3	+3.6	+4.4

Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad]""")

H298 (kcal/mol) = 4.40
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = 5.03

! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad] C3H6(18)+C4H6(105)=C4H7(52)+C3H5(39) 8.420e-01 3.500 9.670

1023.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.0	+2.9	+4.2	+5.1

H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -24.81

! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C3H4(42)=C4H7(52)+C3H5(39) 5.080e-04 4.590 7.160

1024.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.6	+5.1	+5.5

Arrhenius(A=(0.00517693,'m^3/(mol*s)'), n=2.41, Ea=(7.35382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-Cs]""")

H298 (kcal/mol) = -18.49
S298 (cal/mol*K) = -30.78
G298 (kcal/mol) = -9.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(371); C3H5(39), C7H12(371); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-Cs] C4H7(52)+C3H5(39)=C7H12(371) 5.177e+03 2.410 1.758

1025.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+4.5	+5.1	+5.5

Arrhenius(A=(0.00694404,'m^3/(mol*s)'), n=2.41, Ea=(11.8568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-Cs]""")

H298 (kcal/mol) = -20.15
S298 (cal/mol*K) = -26.22
G298 (kcal/mol) = -12.34

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(372); C3H5(39), C7H12(372); ! Estimated using an average for rate rule [Cd_R;CdsJ-Cs] C4H7(52)+C3H5(39)=C7H12(372) 6.944e+03 2.410 2.834

1026.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+8.0	+8.0

Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;Cd_rad/NonDe]""")

H298 (kcal/mol) = -84.47
S298 (cal/mol*K) = -42.34
G298 (kcal/mol) = -71.86

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H12(373); C3H5(39), C7H12(373); ! Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;Cd_rad/NonDe] C4H7(52)+C3H5(39)=C7H12(373) 2.920e+13 0.180 0.124

1027.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -50.92
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -48.91

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C3H5(39)=C3H4(356)+C4H8(43) 6.870e+13 -0.350 -0.130

1028.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")

H298 (kcal/mol) = -53.36
S298 (cal/mol*K) = -5.96
G298 (kcal/mol) = -51.59

! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C3H5(39)=C#CC(38)+C4H8(43) 2.277e+06 1.870 -1.110

1029.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -64.89

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(357)+C4H8(145)=C4H7(52)+C3H5(39) 2.363e+11 0.419 0.065

1030.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C3H4(42)=C4H7(52)+C3H5(39) 2.363e+11 0.419 0.065

1031.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.8	+4.9	+5.6

Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_rad/NonDeC]""")

H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00

! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_rad/NonDeC] C3H6(18)+C4H6(143)=C4H7(52)+C3H5(39) 5.560e-03 4.340 4.500

1032.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.2	+6.3	+7.0

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -22.47

! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+C4H8(43)=C4H7(52)+C3H5(39) 5.838e+00 3.867 5.322

1033.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+4.5	+5.1	+5.5

Arrhenius(A=(0.00694404,'m^3/(mol*s)'), n=2.41, Ea=(11.8568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-Cs]""")

H298 (kcal/mol) = -18.49
S298 (cal/mol*K) = -31.08
G298 (kcal/mol) = -9.23

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(374); C3H5(39), C7H12(374); ! Estimated using an average for rate rule [Cd_R;CdsJ-Cs] C4H7(52)+C3H5(39)=C7H12(374) 6.944e+03 2.410 2.834

1034.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(4.76526e+07,'m^3/(mol*s)'), n=-0.065625, Ea=(-0.080542,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_rad/NonDe]""")

H298 (kcal/mol) = -85.33
S298 (cal/mol*K) = -38.75
G298 (kcal/mol) = -73.79

! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H12(375); C3H5(39), C7H12(375); ! Estimated using template [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_rad/NonDe] C4H7(52)+C3H5(39)=C7H12(375) 4.765e+13 -0.066 -0.019

1035.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -54.00

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(357)+C3H7(14)=C3H6(18)+C3H5(39) 2.363e+11 0.419 0.065

1036.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.8

H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -76.07

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H4(42)=C3H6(18)+C3H5(39) 2.363e+11 0.419 0.065

1037.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -3.45
G298 (kcal/mol) = -51.44

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(357)+C3H7(19)=C3H6(18)+C3H5(39) 3.336e+13 -0.192 -0.001

1038.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.9	+6.9

H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -73.50

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C3H4(42)=C3H6(18)+C3H5(39) 3.336e+13 -0.192 -0.001

1039.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.6	+5.4	+5.9

Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -19.74

! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C3H5(39), C3H6(18); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C3H5(39)=C3H6(18)+C3H5(40) 3.780e-03 4.340 -0.200

1040.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+4.1	+4.8	+5.2

Arrhenius(A=(3640,'cm^3/(mol*s)'), n=2.41, Ea=(12.8449,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-Cs]""")

H298 (kcal/mol) = -31.68
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -20.41

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H11(376); C3H5(39), C6H11(376); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-Cs] C3H6(18)+C3H5(39)=C6H11(376) 3.640e+03 2.410 3.070

1041.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+4.8	+5.4	+5.7

Arrhenius(A=(7620,'cm^3/(mol*s)'), n=2.41, Ea=(5.31368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CdsJ-Cs] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-Cs]""")

H298 (kcal/mol) = -33.34
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = -23.29

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H11(377); C3H5(39), C6H11(377); ! Estimated using template [Cds-HH_Cds-CsH;CdsJ-Cs] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-Cs] C3H6(18)+C3H5(39)=C6H11(377) 7.620e+03 2.410 1.270

1042.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.7	+6.6	+6.5

Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cmethyl_Rrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -61.17
S298 (cal/mol*K) = -11.66
G298 (kcal/mol) = -57.70

! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H/NonDeC;Cmethyl_Rrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H7(19)+C3H5(39)=C3H4(356)+CCC(10) 6.330e+14 -0.700 0.000

1043.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

H298 (kcal/mol) = -63.61
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -60.38

! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H7(19)+C3H5(39)=CCC(10)+C#CC(38) 2.277e+06 1.870 -1.110

1045.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.4	+2.3	+3.7	+4.5

H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -13.68

! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+C3H4(42)=C3H7(19)+C3H5(39) 1.822e-06 5.110 5.690

1046.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.9	+6.8	+6.8

Arrhenius(A=(4.61298e+07,'m^3/(mol*s)'), n=-0.2575, Ea=(-0.0169975,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Y_rad] for rate rule [C_rad/H/NonDeC;Cd_rad/NonDe]""")

H298 (kcal/mol) = -97.04
S298 (cal/mol*K) = -46.72
G298 (kcal/mol) = -83.12

! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C6H12(378); C3H5(39), C6H12(378); ! Estimated using template [C_rad/H/NonDeC;Y_rad] for rate rule [C_rad/H/NonDeC;Cd_rad/NonDe] C3H7(19)+C3H5(39)=C6H12(378) 4.613e+13 -0.257 -0.004

1047.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -54.32

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H4(357)+C3H5(32)=C#CC(38)+C3H5(39) 6.474e+10 0.321 1.090

1048.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+5.7	+5.8

H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = -76.39

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H4(42)+C3H5(32)=C#CC(38)+C3H5(39) 6.474e+10 0.321 1.090

1049.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -53.36
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -52.00

! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(357)+C3H5(39)=C#CC(38)+C3H5(39) 1.295e+11 0.321 1.090

1050.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+6.0	+6.1

H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -74.06

! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C3H5(39)=C#CC(38)+C3H5(39) 1.295e+11 0.321 1.090

1051.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.8	+0.8	+2.9	+4.2

Arrhenius(A=(0.0104,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Ct]""")

H298 (kcal/mol) = 19.60
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = 19.15

! Template reaction: H_Abstraction ! Flux pairs: C3H3(309), C#CC(38); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Ct] C3H3(309)+C3H6(18)=C#CC(38)+C3H5(39) 1.040e-02 4.340 19.600

1052.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.1

H298 (kcal/mol) = -23.70
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = -23.61

! Template reaction: H_Abstraction ! Flux pairs: C3H3(310), C#CC(38); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct] C3H3(310)+C3H6(18)=C#CC(38)+C3H5(39) 1.210e+12 0.000 0.000

1053.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+4.9	+5.7	+6.1

Arrhenius(A=(50200,'cm^3/(mol*s)'), n=2.41, Ea=(19.9158,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-Cs]""")

H298 (kcal/mol) = -36.85
S298 (cal/mol*K) = -41.03
G298 (kcal/mol) = -24.62

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H9(379); C3H5(39), C6H9(379); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-Cs] C#CC(38)+C3H5(39)=C6H9(379) 5.020e+04 2.410 4.760

1054.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.3	+6.0	+6.4

Arrhenius(A=(64500,'cm^3/(mol*s)'), n=2.41, Ea=(13.2214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-Cs]""")

H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -27.12

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H9(380); C3H5(39), C6H9(380); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-Cs] C#CC(38)+C3H5(39)=C6H9(380) 6.450e+04 2.410 3.160

1055.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+08,'m^3/(mol*s)'), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")

H298 (kcal/mol) = -71.72
S298 (cal/mol*K) = -8.96
G298 (kcal/mol) = -69.05

! Template reaction: Disproportionation ! Flux pairs: C3H5(39), C3H6(18); C3H5(39), C3H4(356); ! Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C3H5(39)=C3H4(356)+C3H6(18) 4.560e+14 -0.700 0.000

1057.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.9	+5.1	+5.8

Arrhenius(A=(3.53651e-05,'m^3/(mol*s)'), n=3.34571, Ea=(31.5859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad]""")

H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33

! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(39); C3H6(18), C3H5(39); ! Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad] C3H6(18)+C3H4(42)=C3H5(39)+C3H5(39) 3.537e+01 3.346 7.549

1058.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(556926,'m^3/(mol*s)'), n=0.4, Ea=(-2.15476,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cd_rad] for rate rule [Cd_rad/NonDe;Cd_rad/NonDe]""")

H298 (kcal/mol) = -113.21
S298 (cal/mol*K) = -50.14
G298 (kcal/mol) = -98.27

! Template reaction: R_Recombination ! Flux pairs: C3H5(39), C6H10(381); C3H5(39), C6H10(381); ! Estimated using template [Cd_rad;Cd_rad] for rate rule [Cd_rad/NonDe;Cd_rad/NonDe] C3H5(39)+C3H5(39)=C6H10(381) 5.569e+11 0.400 -0.515

RMG Output

Species (362)

Reactions (972)

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